http://wiki.docking.org/api.php?action=feedcontributions&feedformat=atom&user=Frodo 2026-07-08T18:55:17Z User contributions MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=ZINC26&diff=17384 2026-07-08T17:53:35Z

<p>Frodo: asdf</p> <hr /> <div>== Introduction ==<br /> ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one. <br /> <br /> * help page: [[ZINC26:Help]]<br /> <br /> The new database is organized around a set of [[ZINC26:Principles | principles]].<br /> <br /> == API == <br /> * zinc26dev.docking.org/docs describes how to use. Here is a short tutorial to get you started. <br /> <br /> == Coming soon == <br /> * 3d database builder <br /> * additional data<br /> <br /> == Tutorial in how to use datawarrior == <br /> * the columns in datawarrior are as follows. <br /> * we are still working on adding a net_charge column. <br /> * we suggest you proceed as follows. <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26&diff=17383 2026-07-08T17:52:54Z

<p>Frodo: dfs</p> <hr /> <div>== Introduction ==<br /> ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one. <br /> <br /> The new database is organized around a set of [[ZINC26:Principles | principles]].<br /> <br /> == API == <br /> * zinc26dev.docking.org/docs describes how to use. Here is a short tutorial to get you started. <br /> <br /> == Coming soon == <br /> * 3d database builder <br /> * additional data<br /> <br /> == Tutorial in how to use datawarrior == <br /> * the columns in datawarrior are as follows. <br /> * we are still working on adding a net_charge column. <br /> * we suggest you proceed as follows. <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26:Help&diff=17382 2026-07-08T17:50:59Z

<p>Frodo: asD</p> <hr /> <div>This is the help page for ZINC26. It is written specifically as guidance for using the interactive and batch features of ZINC26. Other information about ZINC26 can be found via the [[ZINC26]] page. <br /> <br /> ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses [[Smallworld]] and [[Arthor]] technology from [[NextMove Software]] to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.<br /> <br /> == Batch interface == <br /> ZINC26 batch allows you to search all purchasable molecules to find the most similar in a short transaction. The resulting zip file can be downloaded and opened with DataWarrior (openmolecules.org, free). A guide on using DataWarrior to navigate the results is available [[ZINC26:DataWarrior]].<br /> <br /> == Interactive interface ==<br /> ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly. The interactive interface searches specific databases subsets you select, from a few to a few billion molecules each.<br /> <br /> == Organization ==<br /> * Top level: Purchasable and Bioactive <br /> * within purchasable:<br /> ** aristoInStock - our preferred sources for inStock compounds<br /> ** aristoOnDemand - our preferred sources for onDemand compounds<br /> ** bBlocks - building blocks for synthesis<br /> ** commons - chemistry commons<br /> ** covalent - covalent<br /> ** inStock<br /> ** onDemand<br /> ** Sundry<br /> * within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)<br /> <br /> Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction. <br /> <br /> We throttle usage in other (so far undisclosed) ways that allow us to offer a free public service without overloading. <br /> <br /> Collectively, ZINC26 allows &quot;what if&quot; type searches of purchasable and biologically precedented chemical space. It allows the following questions. <br /> <br /> * what are the most similar molecules I can purchase? <br /> * what the most most similar molecules I can purchase from a particular vendor (within a particular HAC range)? <br /> * Does vendor X sell compounds that look like my compound? <br /> * what is the nearest drug to my compound? <br /> * what is the nearest chembl bioactive 1uM or better to my compound? <br /> * what is the nearest ligand for some gene product, say DRD4, 1uM or better, to my compound? <br /> * what is the nearest natural product to my compound? <br /> * what is the nearest metabolite to my compound? <br /> <br /> <br /> == Updates / Status == <br /> * As of July 2, 2026, zinc26 is in production at zinc26.docking.org.<br /> * We have indexed most of the commercially available libraries that are distributed as enumerated libraries. Synthon-based libraries will be enumerated, but it takes time (ask the vendor to enumerate up to HAC29 and send it to us, and we will index it)<br /> * We are aiming to offer &quot;all purchasable to HAC29&quot; and &quot;all bioactives&quot; as one-click interactive databases. So far, we are not quite there, but we are close. Use the batch interface until that is ready. It may turn out that we need to offer.<br /> * all-purchasable-to-HAC25, and then one by one by HAC after that, in order to provide good interactive service. But we are trying to do it to HAC29. <br /> <br /> == how to report suggestions / problems == <br /> Please use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9<br /> <br /> * Please send us catalogs that you do not see indexed. <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=News_of_2026-07_Jul&diff=17381 2026-07-08T17:05:06Z

<p>Frodo: asdf</p> <hr /> <div>Work in progress: July 2026. <br /> <br /> * zinc26.docking.org is now available for testing<br /> * sea.docking.org is available for testing. <br /> <br /> * We are updating catalogs in zinc26. <br /> * chemspace, $50, $100, $200, $300, $400, $500, all. all of these chiral and achiral<br /> * then csall + fastmade, csall+made, and achiral versions of these<br /> * arthor, smallworld. Organize by warhead.<br /> * molport<br /> * EBCL <br /> * fast made and made. <br /> * chemistry commons tools<br /> <br /> <br /> [[Category:Databases]]<br /> [[Category:News]]</div>

Frodo http://wiki.docking.org/index.php?title=News_of_2026-07_Jul&diff=17380 2026-07-08T17:04:13Z

<p>Frodo: asdf</p> <hr /> <div>Changes in July 2026. <br /> <br /> * updating catalogs in zinc26. <br /> * chemspace, $50, $100, $200, $300, $400, $500, all. all of these chiral and achiral<br /> * then csall + fastmade, csall+made, and achiral versions of these<br /> * arthor, smallworld. Organize by warhead.<br /> * molport<br /> * EBCL <br /> <br /> <br /> [[Category:Databases]]<br /> [[Category:News]]</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26&diff=17379 2026-07-07T19:30:32Z

<p>Frodo: asdf</p> <hr /> <div>== Introduction ==<br /> ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one. <br /> <br /> == Batch interface == <br /> ZINC26 batch allows you to search all purchasable molecules to find the most similar in a short transaction. <br /> The resulting zip file can be downloaded and opened with DataWarrior (openmolecules.org, free). <br /> An approach of how to use DataWarrior may be found below. <br /> <br /> == Interactive interface ==<br /> ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly. <br /> <br /> == Organization ==<br /> * (mostly non-covalent) Screening compounds<br /> * Bioactive compounds (ChEMBL, natural products, drugs, etc) <br /> * Building blocks <br /> * Covalent compounds.<br /> * maybe chemistry commons. <br /> <br /> * Within screening compounds, we organize by vendor and heavy atom count (HAC). <br /> * Covalent are organized by warhead<br /> * building blocks are organized by warhead and by vendor<br /> * ChEMBL compounds are organized by target. <br /> * Purchasable are organized by &quot;Plus&quot; (we have had a better experience) and regular. <br /> <br /> == Advantages of logging in == <br /> If you request and use a login (free), you are entitled to additional access: <br /> * search for up to 10 molecules per transaction, not just 1 for anonymous search<br /> * access Arthor to search molecules that can not yet be indexed with Smallworld. <br /> * access the API<br /> <br /> The new database is organized around a set of [[ZINC26:Principles | principles]].<br /> <br /> == API == <br /> * zinc26dev.docking.org/docs describes how to use. Here is a short tutorial to get you started. <br /> <br /> == Coming soon == <br /> * 3d database builder <br /> * additional data<br /> <br /> == Tutorial in how to use datawarrior == <br /> * the columns in datawarrior are as follows. <br /> * we are still working on adding a net_charge column. <br /> * we suggest you proceed as follows. <br /> <br /> <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26:Help&diff=17372 2026-07-02T18:16:40Z

<p>Frodo: asfd</p> <hr /> <div>ZINC26 provides interfaces to search purchasable chemical space and biologically active chemical space. <br /> <br /> There are two separate interfaces, interactive (10s turnaround time) and batch (3 mins turnaround time if there is no queue). <br /> <br /> The interactive interface searches specific databases subsets you select, from a few to a few billion molecules each. The batch interface searches _all_ purchasable or _all_ bioactive databases in a single transaction. <br /> <br /> Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction. <br /> <br /> We throttle usage in other (so far undisclosed) ways that allow us to offer a free public service without overloading. <br /> <br /> Collectively, ZINC26 allows &quot;what if&quot; type searches of purchasable and biologically precedented chemical space. It allows the following questions. <br /> <br /> * what are the most similar molecules I can purchase? <br /> * what the most most similar molecules I can purchase from a particular vendor (within a particular HAC range)? <br /> * Does vendor X sell compounds that look like my compound? <br /> * what is the nearest drug to my compound? <br /> * what is the nearest chembl bioactive 1uM or better to my compound? <br /> * what is the nearest ligand for some gene product, say DRD4, 1uM or better, to my compound? <br /> * what is the nearest natural product to my compound? <br /> * what is the nearest metabolite to my compound? <br /> <br /> <br /> == Updates / Status == <br /> * As of July 2, 2026, zinc26 is in production at zinc26.docking.org and zinc26dev.docking.org. If you cannot get in, write us at jjiteam at googlegroups dot com for access. <br /> * we have indexed most of the commercially available libraries that are distributed as enumerated libraries. Synthon based libraries will enumerated, but it takes time (ask the vendor to enumerate up to HAC29 and send it to us, and we will index it)<br /> * We are aiming to offer &quot;all purchasable to HAC29&quot; and &quot;all bioactives&quot; as one-click interactive databases. So far, we are not quiet there, but we are close. Use the batch interface until that is ready. It may turn out that we need to offer <br /> * all-purchasable-to-HAC25, and then one by one by HAC after that, in order to provide good interactive service. But we are trying to do it to HAC29. <br /> <br /> == how to report suggestions / problems == <br /> Please use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9<br /> <br /> * Please send us catalogs that you do not see indexed. <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=SEA26&diff=17371 2026-07-02T17:08:16Z

<p>Frodo: asdf</p> <hr /> <div>This is the documentation for the new version of SEA by Yujin Wu and Khanh Tang. <br /> <br /> <br /> == explanation of all the columns ==<br /> <br /> <br /> <br /> == explanation of all the colors ==<br /> <br /> <br /> == narration of one or two examples to show how to use it ==<br /> <br /> <br /> <br /> == explanation of all menu items ==<br /> <br /> <br /> == explanation of how to use compounds vs targets ==<br /> <br /> <br /> == FAQ ==<br /> <br /> <br /> <br /> == Data sources == <br /> <br /> <br /> == Software is open source == <br /> (link to github?) <br /> <br /> <br /> [[Category:SEA]]</div>

Frodo http://wiki.docking.org/index.php?title=Category:ZINC26&diff=17368 2026-07-01T15:47:05Z

<p>Frodo: asdf</p> <hr /> <div>Link all ZINC26 related articles together.</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26:API&diff=17367 2026-07-01T15:46:41Z

<p>Frodo: asdf</p> <hr /> <div><br /> Here is how to use the ZINC26 API. <br /> <br /> Documentation is at zinc26dev.docking.org/docs/<br /> <br /> Examples of how to use it. This may change as it develops, and may change as login/authentication is incorporated. <br /> <br /> <br /> [[Category:JJI]]<br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=Looping_solution&diff=17366 2026-06-30T22:48:19Z

<p>Frodo: asdf</p> <hr /> <div>= Looping Solution = <br /> <br /> <br /> Here is our approach to running jobs at scale on coreHPC. <br /> <br /> * 1. on cluster 7 there is a directory with job control language<br /> * 2. there is a cronjob that runs on corehpc.<br /> * 3. once an hour, it iterates over all jobs in the system, and moves them forward. <br /> * 4. the job status of each job is below. <br /> * 5. the supported job control language is below. <br /> <br /> <br /> == job status == <br /> * 0 new job request<br /> * 1 job data has started copying to fac<br /> * 2 job data copy to fac has completed successfully<br /> * 12 job data copy to fac failed (and requires attention)<br /> * 3 job has been submitted on coreHPC<br /> * 4 job is running on coreHPC<br /> * 5 job has completed on coreHPC<br /> * 15 job has failed in coreHPC (and requires attention)<br /> * 6 scp of job results to C7 has started<br /> * 7 scp of job results to C7 has completed normally<br /> * 17 scp of job results to C7 has failed (and requires attention) <br /> <br /> == supported job control language (JCL) == <br /> <br /> * Each job has a file. The command syntax is as follows <br /> type: docking, chemstep, other<br /> dockfiles: /nfs/exe/work/jji/projects/target1/dockfiles (includes INDOCK)<br /> tranches: /nfs/exe/work/jji/projects/target1/tranches (one file per jobs, circa 1 TB each)<br /> <br /> <br /> [[Category:JJI]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_8&diff=17365 2026-06-30T22:39:30Z

<p>Frodo: asdf</p> <hr /> <div>We are still learning about FAC/coreHPC.<br /> <br /> you will need to get separate (?) FAC and coreHPC accounts. <br /> * FAC is for storage<br /> * coreHPC is for compute<br /> * it is more complicated than that, but it is a reasonable simplification. <br /> <br /> * We collectively refer to FAC/coreHPC as &quot;Cluster 8&quot;. <br /> * We are attempting two strategies for cluster 8: <br /> ** upload ZINC on the fly, dock it, and then throw it away. <br /> ** nfs mount our cluster on coreHPC, data gets pulled as needed<br /> <br /> * ZINC thus lives on our cluster (currently hosted on cluster 2, cross mounted read only to cluster 7).<br /> * a copy of 50% of ZINC lives on Wynton/cluster 3.<br /> * The pipe to FAC is 100 Gbps. Assming we get 50% of that, allows 1 TB in 3 minutes, and 3 PB is 6 days. <br /> * thus, ftp/dock/delete. <br /> <br /> * to get to corehpc<br /> ssh &lt;user&gt;@chpc-ucsf-bastion-vm1.corehpc.ucsf.edu<br /> <br /> * to get to slurm head node<br /> ssh chpc-ucsf-login-vm1<br /> <br /> * disks are <br /> /mnt/scratch/user/&lt;user&gt;. <br /> /mnt/home/&lt;user&gt; <br /> /home/remote/&lt;user&gt; ; you land here when you login<br /> <br /> == Learn more == <br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> https://it.ucsf.edu/service/corehpc<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/736476672/CoreHPC+Submission+Examples<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/751928275/CoreHPC+Technical+Overview<br /> <br /> Anyone who uses coreHPC, please take notes, update this and other pages, and teach the rest of the lab how to use it. Thank you. <br /> <br /> <br /> == how to do remote mounts ==<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> <br /> https://it.ucsf.edu/how-to/fac-drive-mapping-instructions?check_logged_in=1#linux<br /> <br /> <br /> smb://capstorage.fac.ucsf.edu/CX900007_DS1. lab storage<br /> /mnt/fac/CX900007_DS1 fac<br /> <br /> [[Category:Cluster]]</div>

Frodo http://wiki.docking.org/index.php?title=Standup_tuesday&diff=17364 2026-06-30T16:39:38Z

<p>Frodo: asdf</p> <hr /> <div><br /> * 12 - 12.30 min 1 to max 5 mins per person<br /> <br /> This meeting will be by zoom and in person when possible.<br /> If you are not available, no worries, but please send me a short email with what you've done in the last week and what you plan for the coming week.<br /> <br /> <br /> [[Category:JJI]]</div>

Frodo http://wiki.docking.org/index.php?title=Chemspace_API&diff=17363 2026-06-29T21:54:56Z

<p>Frodo: asdf</p> <hr /> <div>This is a quick guide on how to use Chemspace API to get pricing information. Link to Chem-space's API https://api.chem-space.com/docs/<br /> == Email info@chem-space.com to obtain API Key ==<br /> == Get Access Token ==<br /> Now that you have obtained the access token. You will use the command below to get the API Key (please replace &lt;API Key&gt; with your own API Key)<br /> curl -X GET \<br /> &quot;https://api.chem-space.com/auth/token&quot; \<br /> -H &quot;Accept: application/json&quot; \<br /> -H &quot;Authorization: Bearer &lt;API Key&gt;&quot;<br /> * Output will look like this<br /> {&quot;access_token&quot;:&quot;&lt;access_token&gt;&quot;,<br /> &quot;expires_in&quot;:3600,<br /> &quot;api_key&quot;:&quot;&lt;API Key&gt;&quot; }<br /> &lt;b&gt;API key and access_token are not the same. API Key can only be used to obtain access token. Access token expires in 1 hour.&lt;/b&gt;<br /> == Search ==<br /> Here is a list of catalogs searchable on Chem-Space and their identifiers. You can look up more than one catalogs by specified them under categories argument separated by comma<br /> CSSS (In-stock Screening Compounds)<br /> CSMS (Make-On-Demand Screening Compounds)<br /> CSCS (Custom Request)<br /> CSSB (In-Stock Building Blocks)<br /> CSMB (Make-On-Demand Building Blocks)<br /> === By Exact Smiles ===<br /> Example (look up exact CC(N)=O from Custom Request and Make-On-Demand BB catalogs) :<br /> curl -X POST \<br /> &quot;https://api.chem-space.com/v3/search/exact?count=3&amp;page=1&amp;categories=CSCS,CSMB&quot; \<br /> -H &quot;Accept: application/json; version=3.1&quot; \<br /> -H &quot;Authorization: Bearer &lt;access_token&gt;&quot; \<br /> -H &quot;Content-Type: multipart/form-data&quot; \<br /> -F &quot;SMILES=CC(N)=O&quot;<br /> <br /> === By Substructure ===<br /> Example:<br /> curl -X POST \<br /> &quot;https://api.chem-space.com/v3/search/sub?count=3&amp;page=18&amp;categories=CSSB,CSCS&quot; \<br /> -H &quot;Accept: application/json; version=3.1&quot; \<br /> -H &quot;Authorization: Bearer &lt;access_token&gt;&quot; \<br /> -H &quot;Content-Type: multipart/form-data&quot; \<br /> -F &quot;SMILES=CC(N)=O&quot;<br /> <br /> === By Similarity ===<br /> Example:<br /> curl -X POST \<br /> &quot;https://api.chem-space.com/v3/search/sim?count=2&amp;page=6&amp;categories=CSSS,CSMS&quot; \<br /> -H &quot;Accept: application/json; version=3.1&quot; \<br /> -H &quot;Authorization: Bearer &lt;access_token&gt;&quot; \<br /> -H &quot;Content-Type: multipart/form-data&quot; \<br /> -F &quot;SMILES=CC(N)=O&quot;<br /> === By Compound ID ===<br /> It can look up by <br /> * CSMB00000000001 - Chemspace ID<br /> * CSC000000065 - old Chemspace ID<br /> * 60-35-5 - CAS<br /> * MFCD06217521 - MFCD<br /> * CSC1=NN=NN1C - SMILES<br /> * BBV-32027078 - vendor ID<br /> Example:<br /> curl -X POST \<br /> &quot;https://api.chem-space.com/v3/search/text?count=3&amp;page=2&amp;categories=CSMB&quot; \<br /> -H &quot;Accept: application/json; version=3.1&quot; \<br /> -H &quot;Authorization: Bearer &lt;access_token&gt;&quot; \<br /> -H &quot;Content-Type: multipart/form-data&quot; \<br /> -F &quot;query=CSMB00000000001, CSC000000065, 60-35-5, MFCD06217521, CSC1=NN=NN1C, BBV-32027078&quot;<br /> <br /> <br /> [[Category:JJI]]<br /> [[Category:API]]</div>

Frodo http://wiki.docking.org/index.php?title=Datagrok&diff=17362 2026-06-29T21:53:27Z

<p>Frodo: asdf</p> <hr /> <div><br /> https://github.com/datagrok-ai/public/blob/master/packages/Chem/README.md<br /> <br /> figure out how to use this. <br /> <br /> [[Category:JJI]]</div>

Frodo http://wiki.docking.org/index.php?title=Category:Huggingface&diff=17361 2026-06-29T21:52:38Z

<p>Frodo: asdf</p> <hr /> <div><br /> Links to things we do on huggingface</div>

Frodo http://wiki.docking.org/index.php?title=Category:ADMET&diff=17360 2026-06-29T21:52:21Z

<p>Frodo: asdf</p> <hr /> <div>links for ADMET calculations</div>

Frodo http://wiki.docking.org/index.php?title=OpenADMET_on_huggingface&diff=17359 2026-06-29T21:52:06Z

<p>Frodo: asdf</p> <hr /> <div>This page is all about openADMET on huggingface. <br /> <br /> <br /> https://huggingface.co/spaces/openadmet/prediction_portal<br /> <br /> https://huggingface.co/spaces/jir322/prediction_portal<br /> <br /> <br /> <br /> <br /> <br /> <br /> [[Category:JJI]]<br /> [[Category:ADMET]]<br /> [[Category:Huggingface]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_9&diff=17351 2026-06-29T17:56:59Z

<p>Frodo: asdf</p> <hr /> <div>Off-site experimental cluster. <br /> <br /> [[Category:Cluster]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_exceptions&diff=17350 2026-06-29T17:56:34Z

<p>Frodo: asdf</p> <hr /> <div>These are exceptions to the &quot;each cluster is separate&quot; rule. <br /> <br /> * UID/GID is shared from [[Cluster 2]] to [[Cluster 3]] but not strictly enforced. <br /> * disks from [[Cluster 2]] are exported read-only to [[Cluster 7]] during the transition from 2 to 7. <br /> * We will experiment with SAMBA (yes, SAMBA) exports from cluster 2/7 to [[Cluster 8]] aka coreHPC. Research only. <br /> * The DNS server for [[Cluster 2]] is subservient to the DNS server for [[Cluster 0]]. All other DNS servers have zero inter-dependencies.<br /> * We tried nfs export from [[Cluster 2]] to [[Cluster 3]] shared/wynton. This was a disaster. Jobs running on wynton overloaded our nfs servers and made them unusable. <br /> * Currently all www gateways are hosted on cluster 2.<br /> * We plan to establish a www server on cluster 7 and begin migrating services.<br /> * We are also investigating hosting some of our www traffic on cluster 8.<br /> <br /> No other exceptions known.<br /> <br /> [[Category:Cluster]]<br /> [[Category:Internal]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_exceptions&diff=17349 2026-06-29T17:54:01Z

<p>Frodo: sdf</p> <hr /> <div>These are exceptions to the &quot;each cluster is separate&quot; rule. <br /> <br /> * UID/GID is shared from [[Cluster 2]] to [[Cluster 3]] but not strictly enforced. <br /> * disks from [[Cluster 2]] are exported read-only to [[Cluster 7]] during the transition from 2 to 7. <br /> * we will experiment with SAMBA (yes, SAMBA) exports from cluster 2/7 to [[Cluster 8]] aka coreHPC. Research only. <br /> * we tried nfs export from [[Cluster 2]] to [[Cluster 3]] shared/wynton. This was a disaster. Jobs running on wynton overloaded our nfs servers and made them unusable. <br /> * currently all www gateways are hosted on cluster 2. We will establish a www server on cluster 7 as soon as we can. We are also investigating hosting some of our www traffic on cluster 8. <br /> <br /> No other exceptions known.<br /> <br /> [[Category:Cluster]]<br /> [[Category:Internal]]</div>

Frodo http://wiki.docking.org/index.php?title=User_talk:Bromero&diff=17348 2026-06-24T17:48:58Z

<p>Frodo: Welcome!</p> <hr /> <div>'''Welcome to ''DISI''!'''<br /> We hope you will contribute much and well.<br /> You will probably want to read the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents help pages].<br /> Again, welcome and have fun! [[User:Frodo|Frodo]] ([[User talk:Frodo|talk]]) 17:48, 24 June 2026 (UTC)</div>

Frodo http://wiki.docking.org/index.php?title=User:Bromero&diff=17347 2026-06-24T17:48:58Z

<p>Frodo: Creating user page for new user.</p> <hr /> <div>Hello! My name is Ben Romero, and I am a undergraduate student at Northwestern University. I am super exited to get started working in the lab and I am from SF so I will be coming into the office.</div>

Frodo http://wiki.docking.org/index.php?title=Category:Dockdev&diff=17317 2026-06-17T17:20:25Z

<p>Frodo: asdf</p> <hr /> <div>This is for organizing resources for DOCK developers.</div>

Frodo http://wiki.docking.org/index.php?title=Category:JJI&diff=17316 2026-06-17T17:20:04Z

<p>Frodo: asdf</p> <hr /> <div>John's things.</div>

Frodo http://wiki.docking.org/index.php?title=Dockdev&diff=17315 2026-06-17T17:19:43Z

<p>Frodo: asd</p> <hr /> <div>* If you are interested in DOCK, you can join dockdev (dockdev at googlegroups.com)<br /> <br /> * you can join dockdev.slack.com - our slack<br /> * you can join the lab discord server (see instructions on wiki.docking.org)<br /> * get yourself on the schedule to speak.<br /> <br /> [[Category:JJI]]<br /> [[Category:Dockdev]]</div>

Frodo http://wiki.docking.org/index.php?title=New_laptop_how_to_set_up&diff=17314 2026-06-17T17:18:17Z

<p>Frodo: asdf</p> <hr /> <div>Things to get when you get a new computer.<br /> <br /> * openmolecules.org - DataWarrior<br /> * browser (Chrome or Dia)<br /> * Google Drive<br /> * MS Office - Endnote<br /> * ChemDraw<br /> * Slack<br /> * Discord<br /> * iTerm - ssh key exchange to allow ssh login<br /> * UCSF recommended security/bloatware<br /> * logins to C2 (gimel), C3 (Wynton), C7 (new cluster). maybe other things? <br /> <br /> <br /> [[Category:JJI]]<br /> [[Category:End user]]</div>

Frodo http://wiki.docking.org/index.php?title=DOCK_3.8_testing_on_C7&diff=17313 2026-06-16T21:40:53Z

<p>Frodo: asdf</p> <hr /> <div>These are instructions to follow on [[Cluster 7]] to run [[DOCK 3.8]]. <br /> <br /> * step 1. log in to C7<br /> * cd hdd02 # find a place to work<br /> * mkdir docking # create an area for docking<br /> * cd docking<br /> * pwd<br /> /nfs/home/xyz/hdd02/docking<br /> * screen -S john # could also be tmux<br /> # set up a docking environment on C7<br /> module load dock<br /> echo $DOCK_INSTALL_PATH<br /> echo $DOCKBASE<br /> <br /> # copy test data to my account <br /> cp -r ${DOCK_INSTALL_PATH}/test/docking test<br /> cd test<br /> # edit file to point to my own copy<br /> ./test_subdock.sh<br /> <br /> <br /> [[Category:Buyan]]</div>

Frodo http://wiki.docking.org/index.php?title=DOCK_3.8_testing_on_C7&diff=17312 2026-06-16T21:33:51Z

<p>Frodo: asdf</p> <hr /> <div>These are instructions to follow on [[Cluster 7]] to run [[DOCK 3.8]]. <br /> <br /> * step 1. log in to C7<br /> * cd hdd02 # find a place to work<br /> * mkdir docking # create an area for docking<br /> * cd docking<br /> * pwd<br /> /nfs/home/xyz/hdd02/docking<br /> * screen -S john # could also be tmux<br /> # set up a docking environment on C7<br /> module load dock<br /> echo $DOCK_INSTALL_PATH<br /> echo $DOCKBASE<br /> <br /> # copy test data to my account <br /> cp -r ${DOCK_INSTALL_PATH}/test/docking test<br /> cd test<br /> # edit file to point to my own copy<br /> ./test_subdock.sh<br /> <br /> <br /> [[Category:Buyan]]<br /> [[Category:Work in progress 2026]]<br /> [[Category:John told me to do this but it is crazy]]</div>

Frodo http://wiki.docking.org/index.php?title=DOCK_3.8_testing_on_C7&diff=17311 2026-06-16T21:19:18Z

<p>Frodo: asdf</p> <hr /> <div>These are instructions to follow on [[Cluster 7]] to run [[DOCK 3.8]]. <br /> <br /> * step 1. log in to C7<br /> * cd hdd02 # find a place to work<br /> * mkdir docking # create an area for docking<br /> * cd docking<br /> * pwd<br /> /nfs/home/xyz/hdd02/docking<br /> * screen -S john # could also be tmux<br /> # set up a docking environment on C7<br /> module load dock<br /> echo $DOCK_INSTALL_PATH<br /> echo $DOCKBASE<br /> <br /> # copy test data to my account <br /> cp -r ${DOCK_INSTALL_PATH}/test/docking test<br /> cd test<br /> # edit file to point to my own copy<br /> ./test_subdock.sh</div>

Frodo http://wiki.docking.org/index.php?title=DOCK_3.8_testing_on_C7&diff=17310 2026-06-16T21:08:32Z

<p>Frodo: asdf</p> <hr /> <div>These are instructions to follow on [[Cluster 7]] to run [[DOCK 3.8]]. <br /> <br /> * step 1. log in to C7<br /> * cd hdd02 # find a place to work<br /> * mkdir docking # create an area for docking<br /> * cd docking<br /> * pwd<br /> /nfs/home/xyz/hdd02/docking<br /> * screen -S john # could also be tmux<br /> # set up a docking environment on C7<br /> module load dock<br /> echo $DOCK_INSTALL_PATH<br /> echo $DOCKBASE</div>

Frodo http://wiki.docking.org/index.php?title=DOCK_3.8&diff=17309 2026-06-16T20:58:44Z

<p>Frodo: /* Start here */ use github</p> <hr /> <div>DOCK 3.8 has been the primary version of DOCK 3 since January 2021.<br /> <br /> DOCK 3.8 is organized into a number of smaller repositories, each with a specialized purpose.<br /> <br /> * dock3 : the Fortran source code<br /> * pydock3 : Python scripts and executables to run docking, blastermaster, and parameter optimization<br /> * ligdock3 : ligand building scripts used by ZINC-22<br /> * SUBDOCK : scripts for submitting docking workloads to SLURM, SGE, GNU Parallel, or other job platforms<br /> * docktop : scripts for extracting top results from docking campaigns<br /> * zinc22-3d-submit : scripts for submitting ligand building workloads to SLURM or SGE<br /> * DOCK : legacy repository, still being used and updated for now<br /> <br /> DOCK 3.8 has been extensively reorganized from DOCK 3.7.<br /> <br /> == Start here ==<br /> <br /> Most users do not need to compile DOCK from source. A standard DOCK 3.8 installation is usually a pre-built release downloaded from the DOCK license server. Installing DOCK usually means:<br /> <br /> # obtain access through the DOCK license server<br /> # download the DOCK 3.8 release<br /> # unpack the release<br /> # set the required environment variables<br /> # install pydock3 with a compatible Python version<br /> # run the included tests<br /> <br /> Use the DOCK license server to obtain the software:<br /> <br /> https://github.com/docking-org/dock3-release<br /> <br /> If you are a developer modifying DOCK source code, fork the relevant repository and see the developer/compile instructions below.<br /> <br /> == Main documentation ==<br /> <br /> * [[How to install DOCK 3.8]] — start here for installation<br /> * [[SUBDOCK_DOCK3.8|How to dock in DOCK3.8]] — submit docking jobs with SUBDOCK<br /> * [[Docking Analysis in DOCK3.8]] — analyze docking results<br /> * [[DOCK_3.8:How_to_install_pydock3|Installing pydock3]] — install the Python tools<br /> * [[Dockopt_(pydock3_script)|Running pydock3/dockopt]] — automatic parameter optimization<br /> * [[Blastermaster_(pydock3_script)|Running pydock3/blastermaster]] — generate grid files for docking<br /> * [[Building_The_3D_Pipeline_ZINC22|How to build libraries for DOCK 3.8]] — ligand/library building<br /> * [[Programming DOCK 3.8]] — developer information<br /> * [[How_to_compile_DOCK|How to compile DOCK 3.8]] — developer-only source compilation<br /> <br /> To run DOCK/LSD in AWS, follow the AWS tutorial starting with [[AWS:Set up account]].<br /> <br /> == Which path should I follow? ==<br /> <br /> === Most users ===<br /> <br /> Use the pre-built DOCK 3.8 release from the license server. You should not need to compile DOCK.<br /> <br /> Expected basic workflow:<br /> <br /> tar -xzf dock-[version].tgz<br /> export DOCK_INSTALL_PATH=/absolute/path/to/DOCK3.8<br /> <br /> Many older scripts and tutorials also expect:<br /> <br /> export DOCKBASE=/absolute/path/to/DOCK3.8/legacy3<br /> <br /> Then install pydock3 using Python &gt;=3.8.1 and &lt;3.11. Python 3.10 is recommended.<br /> <br /> === BKS / cluster users ===<br /> <br /> If DOCK is already installed as a module on your cluster, load the module and check the environment variables instead of downloading or compiling DOCK yourself.<br /> <br /> module load dock<br /> echo $DOCK_INSTALL_PATH<br /> echo $DOCKBASE<br /> <br /> If these variables are not set, ask your cluster administrator or see [[How to install DOCK 3.8]].<br /> <br /> === Developers ===<br /> <br /> Only compile DOCK from source if you are developing DOCK or making a new release. Normal users should not need the NVIDIA HPC SDK, Docker build environment, PGI/NVHPC compiler setup, or source compilation workflow.<br /> <br /> See [[How_to_compile_DOCK|How to compile DOCK 3.8]].<br /> <br /> == Requirements ==<br /> <br /> The DOCK 3.8 release expects:<br /> <br /> * GLIBC &gt;= 2.17<br /> * Python &gt;= 3.8.1 and &lt; 3.11 for pydock3<br /> * One supported job platform for running jobs at scale:<br /> ** SLURM<br /> ** SGE<br /> ** GNU Parallel<br /> <br /> Python 3.10 is a safe choice for pydock3. Newer Python versions, such as Python 3.13, may not work with pydock3.<br /> <br /> == Availability ==<br /> <br /> DOCK 3.8 is installed on the BKS cluster and on Wynton. It is also available on AWS and OCI as a Docker/container image.<br /> <br /> The software should be runnable on modern HPC platforms. We recommend using an operating system where a compatible Python version is available by default, or creating a separate Python environment with Python 3.10.<br /> <br /> == General Use ==<br /> <br /> Mechanically, docking has the following steps:<br /> <br /> # prepare grid files / dockfiles for the target<br /> # select the database subset to run<br /> # move all required files to the target platform<br /> # run docking at scale, often using SUBDOCK<br /> # merge the results, for example with top_poses.py<br /> # move results back to your server<br /> # process the results, such as interaction fingerprints, strain filters, clustering, and manual review<br /> # re-extract final top poses for hit picking<br /> # archive the results<br /> <br /> == Testing your installation ==<br /> <br /> After installation, run the included tests before starting a real docking campaign.<br /> <br /> === Test DOCK / SUBDOCK ===<br /> <br /> Choose one job platform:<br /> <br /> export USE_SLURM=true<br /> <br /> or<br /> <br /> export USE_SGE=true<br /> <br /> or<br /> <br /> export USE_PARALLEL=true<br /> <br /> Then run:<br /> <br /> cd ${DOCK_INSTALL_PATH}/test/docking<br /> ./test_subdock.sh<br /> <br /> If the test works, you should see an output directory containing numbered result folders, one for each test ligand package. Each result folder should contain an OUTDOCK file and a test.mol2.gz.0 pose file.<br /> <br /> If the test fails, check the logs directory for stdout/stderr from the submitted jobs.<br /> <br /> === Test pydock3 / blastermaster ===<br /> <br /> Activate the pydock3 Python environment first. Then run:<br /> <br /> cd ${DOCK_INSTALL_PATH}/test/pydock<br /> pydock3 blastermaster - new<br /> cd blastermaster_job<br /> pydock3 blastermaster - run<br /> <br /> If this works, the job should produce dockfiles and visualization directories.<br /> <br /> == Step by step docking instructions ==<br /> <br /> For a full docking workflow, see:<br /> <br /> [[SUBDOCK_DOCK3.8|How to dock in DOCK3.8]]<br /> <br /> == Notes on building libraries ==<br /> <br /> You only need to build libraries if you do not want to use ZINC-22 and do not want to use the free 3D molecule building service in TLDR.docking.org.<br /> <br /> For library building, see:<br /> <br /> [[Building_The_3D_Pipeline_ZINC22|How to build libraries for DOCK 3.8]]<br /> <br /> == Developer notes ==<br /> <br /> DOCK 3.8.5 is the current production version of DOCK 3, as of Sept 1, 2022. If you wish to help develop DOCK 3.8, please write to us.<br /> <br /> [[Category:DOCK 3.8]]</div>

Frodo http://wiki.docking.org/index.php?title=ZINC26:Help&diff=17308 2026-06-16T18:59:06Z

<p>Frodo: asdf</p> <hr /> <div>ZINC26 provides interfaces to search purchasable chemical space and biologically active chemical space. <br /> <br /> The interface at zinc26.docking.org features both an interactive batch method to search. The interative approach allows near-instant (~10s) searches of individual databases of up to 5 billion molecules in each transaction. This allows &quot;what if&quot; type searches of parts of chemical space, and based on individual vendors. <br /> <br /> == Interactive == <br /> <br /> == Batch ==<br /> <br /> == Searching Bioactive chemical space ==<br /> <br /> == Updates / Status == <br /> <br /> == how to report suggestions / problems == <br /> <br /> <br /> <br /> <br /> <br /> [[Category:ZINC26]]</div>

Frodo http://wiki.docking.org/index.php?title=User_talk:Krystina&diff=17297 2026-06-09T18:50:55Z

<p>Frodo: Welcome!</p> <hr /> <div>'''Welcome to ''DISI''!'''<br /> We hope you will contribute much and well.<br /> You will probably want to read the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents help pages].<br /> Again, welcome and have fun! [[User:Frodo|Frodo]] ([[User talk:Frodo|talk]]) 18:50, 9 June 2026 (UTC)</div>

Frodo http://wiki.docking.org/index.php?title=User:Krystina&diff=17296 2026-06-09T18:50:55Z

<p>Frodo: Creating user page for new user.</p> <hr /> <div>Student looking to pursue a career in medicine.</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_8&diff=17295 2026-06-02T18:01:49Z

<p>Frodo: asdf</p> <hr /> <div>We are still learning about FAC/coreHPC.<br /> <br /> you will need to get separate (?) FAC and coreHPC accounts. <br /> * FAC is for storage<br /> * coreHPC is for compute<br /> * it is more complicated than that, but it is a reasonable simplification. <br /> <br /> * We collectively refer to FAC/coreHPC as &quot;Cluster 8&quot;. <br /> * We are attempting two strategies for cluster 8: <br /> ** upload ZINC on the fly, dock it, and then throw it away. <br /> ** nfs mount our cluster on coreHPC, data gets pulled as needed<br /> <br /> * ZINC thus lives on our cluster (currently hosted on cluster 2, cross mounted read only to cluster 7).<br /> * a copy of 50% of ZINC lives on Wynton/cluster 3.<br /> * The pipe to FAC is 100 Gbps. Assming we get 50% of that, allows 1 TB in 3 minutes, and 3 PB is 6 days. <br /> * thus, ftp/dock/delete. <br /> <br /> * to get to corehpc<br /> ssh &lt;user&gt;@chpc-ucsf-bastion-vm1.corehpc.ucsf.edu<br /> <br /> * to get to slurm head node<br /> ssh chpc-ucsf-login-vm1<br /> <br /> * disks are <br /> /mnt/scratch/user/&lt;user&gt;. <br /> /mnt/home/&lt;user&gt; <br /> /home/remote/&lt;user&gt; ; you land here when you login<br /> <br /> == Learn more == <br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> https://it.ucsf.edu/service/corehpc<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/736476672/CoreHPC+Submission+Examples<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/751928275/CoreHPC+Technical+Overview<br /> <br /> Anyone who uses coreHPC, please take notes, update this and other pages, and teach the rest of the lab how to use it. Thank you. <br /> <br /> <br /> == how to do remote mounts ==<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> <br /> https://it.ucsf.edu/how-to/fac-drive-mapping-instructions?check_logged_in=1#linux<br /> <br /> <br /> [[Category:Cluster]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_8&diff=17294 2026-06-02T18:00:38Z

<p>Frodo: asdf</p> <hr /> <div>We are still learning about FAC/coreHPC.<br /> <br /> you will need to get separate (?) FAC and coreHPC accounts. <br /> * FAC is for storage<br /> * coreHPC is for compute<br /> * it is more complicated than that, but it is a reasonable simplification. <br /> <br /> * We collectively refer to FAC/coreHPC as &quot;Cluster 8&quot;. <br /> * We are attempting two strategies for cluster 8: <br /> ** upload ZINC on the fly, dock it, and then throw it away. <br /> ** nfs mount our cluster on coreHPC, data gets pulled as needed<br /> <br /> * ZINC thus lives on our cluster (currently hosted on cluster 2, cross mounted read only to cluster 7).<br /> * a copy of 50% of ZINC lives on Wynton/cluster 3.<br /> * The pipe to FAC is 100 Gbps. Assming we get 50% of that, allows 1 TB in 3 minutes, and 3 PB is 6 days. <br /> * thus, ftp/dock/delete. <br /> <br /> * to get to corehpc<br /> ssh &lt;user&gt;@chpc-ucsf-bastion-vm1.corehpc.ucsf.edu<br /> <br /> * to get to slurm head node<br /> ssh chpc-ucsf-login-vm1<br /> <br /> * disks are <br /> /mnt/scratch/user/&lt;user&gt;. <br /> /mnt/home/&lt;user&gt; <br /> /home/remote/&lt;user&gt; ; you land here when you login<br /> <br /> == Learn more == <br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> https://it.ucsf.edu/service/corehpc<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/736476672/CoreHPC+Submission+Examples<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/751928275/CoreHPC+Technical+Overview<br /> <br /> Anyone who uses coreHPC, please take notes, update this and other pages, and teach the rest of the lab how to use it. Thank you. <br /> <br /> <br /> == how to do remote mounts ==<br /> https://wiki.library.ucsf.edu/spaces/CHPC/pages/720396955/CoreHPC+Access+Primer<br /> <br /> <br /> [[Category:Cluster]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17293 2026-05-31T01:39:35Z

<p>Frodo: /* REAL M (HAC 30+) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5b_H10_25 || 3.365 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5b_H26 || 2.893 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H27 || 4.929 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28A || 5 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28B || 2.704 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29A || 5.851 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29B || ??? B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 30 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (348.3M unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || 6.389B || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 5.499B || 745.6 M (73.3M unique)<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (162.6M unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M. <br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (162.6M unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (199.4M unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (200.5M unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (185.2M unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M ( 159.5M unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17292 2026-05-31T01:30:31Z

<p>Frodo: /* REAL M (HAC 30+) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5b_H10_25 || 3.365 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5b_H26 || 2.893 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H27 || 4.929 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28A || 5 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28B || 2.704 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29A || 5.851 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29B || ??? B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 30 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (348.3M unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || 6.389B || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 5.499B || 745.6 M (73.3M unique)<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (162.6M unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (162.6M unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (199.4M unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (#unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (#unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M ( 159.5M unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17291 2026-05-31T00:37:54Z

<p>Frodo: /* FS5 - 30B under HAC30 (4) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5b_H10_25 || 3.365 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5b_H26 || 2.893 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H27 || 4.929 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28A || 5 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H28B || 2.704 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29A || 5.851 B || 9B || XXXM. ()<br /> |-<br /> | fs5b_H29B || ??? B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 30 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (348.3M unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || 6.389B || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 5.499B || 745.6 M (73.3M unique)<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (162.6M unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (162.6M unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (199.4M unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (#unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (#unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M (#unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=User_talk:Buyan&diff=17290 2026-05-29T17:16:40Z

<p>Frodo: Welcome!</p> <hr /> <div>'''Welcome to ''DISI''!'''<br /> We hope you will contribute much and well.<br /> You will probably want to read the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents help pages].<br /> Again, welcome and have fun! [[User:Frodo|Frodo]] ([[User talk:Frodo|talk]]) 17:16, 29 May 2026 (UTC)</div>

Frodo http://wiki.docking.org/index.php?title=User:Buyan&diff=17289 2026-05-29T17:16:40Z

<p>Frodo: Creating user page for new user.</p> <hr /> <div>Junior year student at San Jose State University</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17288 2026-05-27T16:39:56Z

<p>Frodo: /* REAL M (HAC 30+) */ sf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (348.3M unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || 6.389B || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 5.499B || 745.6 M (73.3M unique)<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (162.6M unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (162.6M unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (199.4M unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (#unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (#unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M (#unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17287 2026-05-27T16:31:33Z

<p>Frodo: /* REAL M HAC 05-29 */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (348.3M unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 745.6 M <br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (#unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (#unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (#unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (#unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (#unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M (#unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17286 2026-05-27T16:30:26Z

<p>Frodo: /* REAL M (HAC 30+) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 745.6 M <br /> |-<br /> | M_H32.smi || 5.959B || 90M || 1.100B (#unique)<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 1.474B (#unique)<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 1.513B (#unique)<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 1.371B (#unique)<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 1.094B (#unique)<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 793M (#unique)<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17283 2026-05-26T19:46:09Z

<p>Frodo: /* GalaXi */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 745.6 M <br /> |-<br /> | M_H32.smi || 5.959B || 90M || 10M. runs<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 10M<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 10M<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 10M<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 10M<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 10M<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || 2.021 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || 11.2 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17282 2026-05-26T18:47:28Z

<p>Frodo: /* REAL M (HAC 30+) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 745.6 M <br /> |-<br /> | M_H32.smi || 5.959B || 90M || 10M. runs<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 10M<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 10M<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 10M<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 10M<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 10M<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17281 2026-05-26T18:38:39Z

<p>Frodo: /* GalaXi */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 10M<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 10M. runs<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 10M<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 10M<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 10M<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 10M<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 10M<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph3_HAC05-19 || 3.24 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC20_29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30-99 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17280 2026-05-26T18:35:43Z

<p>Frodo: /* KzChBr */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 10M<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 10M. runs<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 10M<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 10M<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 10M<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 10M<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 10M<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph1_HAC05-29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC05_29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC05-29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Teen H10-19 || 209.7 M || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Twen H20-29 || 14.89 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |-<br /> | Thir H30-49 || 22.78 B || 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo http://wiki.docking.org/index.php?title=Cluster_7:Libraries&diff=17279 2026-05-13T19:59:49Z

<p>Frodo: /* 30B under HAC30 (4) */ asdf</p> <hr /> <div>* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort. <br /> * So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B<br /> * This excludes xREAL, which are ugly anyway. <br /> <br /> * Last update: May 7, 2026<br /> <br /> = All - All =<br /> All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file. <br /> <br /> * ChemSpace inStock 05-29<br /> * Enamine inStock 05-29<br /> * combine. FS5 05-29. <br /> * Enamine S 11-25, 26-29<br /> * Enamine M 11-23, 24,25,26,27,28,29<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | All_H05_29.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = Chem-Space.com Freedom Space 5.0 =<br /> <br /> * chemspace in stock. <br /> * other chemspace libraries? <br /> <br /> == Collections (1+2+3 below) == <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | FS5_H05_29-all.smi || 5.614 B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | FS5_all.smi || 56 B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == Rule of 5 (1) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique) !! Comments<br /> |-<br /> | FS5_Ro5_H05-29.smi || 955M || 921.2M (96%) || 33.8M (14.7M unique) || &quot;only&quot; 1 B &quot;squeaky clean&quot; molecules. <br /> |-<br /> | FS5_Ro5_H30-32.smi || 1.728B || 1.48B (85.6%) || 248M (105M unique)<br /> |-<br /> | FS5_Ro5_H33-34.smi || 1.40B || 855M (61.2%) || 542M (245M unique)<br /> |-<br /> | FS5_Ro5_H35-38.smi || 920M || 417M (45%) || 503M (242M unique) || SW coverage gets poor here... Sent to NMS<br /> |-<br /> | Total || 5.003 B ||<br /> |}<br /> <br /> == Beyond Rule of 5 (2) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique)<br /> |-<br /> | FS5_BRo5_H12_29.smi || 75.6M || 73.5M (97.2%) || 2.1M (1M unique)<br /> |-<br /> | FS5_BRo5_H30_36.smi || 1.45B || 700M (48%) || 749.6M (348M unique)<br /> |-<br /> | FS5_BRo5_H37_41.smi || 2.43B || 474M (19.5%) || 1.956B (983M unique)<br /> |-<br /> | FS5_BRo5_H42_60.smi || 1.04B || 70M (6.7%)|| 970M (xxxM unique)<br /> |-<br /> | Total || 4.996 B || <br /> |}<br /> <br /> == FS5 Fvn (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | FS5_F5fvn_H10_29.smi || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | FS5_F5fvn_H30_34.smi || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> == FS5 - 30B under HAC30 (4) ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (%unique)<br /> |-<br /> | fs5a_H10_23 || 100 B || 90.9B (80.1) || 19.1M (12.5M unique)<br /> |-<br /> | fs5a_H24 || 10 B || 9B || XXXM. ()<br /> |-<br /> | FS5_F5fvn_H35_39.smi || 1 B || 900M || 1.086B ( 770M unique)<br /> |-<br /> | FS5_F5fvn_H40_72.smi || 1 B || 900M || 1.201B (955M unique)<br /> |-<br /> | Total (expected) || 5 B ||<br /> |}<br /> <br /> = Enamine = <br /> <br /> == Collections ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | REAL_stock.smi || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_H05_29-all.smi || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | REAL_all.smi || ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == REAL S ==<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (unique) !! Comments<br /> |-<br /> | S_H11_25.smi || 2.150B || 2.149B (99.95%) || 1.13M (306.6K unique)<br /> |-<br /> | S_H26_29.smi || 1.683B || 1.668B (99.1%) || 15.4M (5.2M unique)<br /> |-<br /> | S_30_50.smi || 1.786B || 1.647B (92.2%) || 139M (60.0M unique)<br /> |-<br /> ! Total !! 5.619 B !! 5.464 B !! - || 5.6B inexpensive from Enamine &quot;S&quot;. <br /> |}<br /> This is a HUGE improvement over previous versions, which had only 800 M x S.<br /> <br /> == REAL M HAC 05-29 == <br /> Over 99% coverage in Smallworld upto HAC29<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped(arthor)<br /> |-<br /> | M_H11_23.smi || 3.037 B || 3.0365 B (99.97%) || 546K (193K unique)<br /> |-<br /> | M_H24.smi || 2.702 B || 2.700B (99.92%) || 2.1M (552K unique)<br /> |-<br /> | M_H25.smi || 4.328 B || 4.318 B (99.77%) || 10.1M (1.96M unique)<br /> |-<br /> | M_H26.smi || 6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)<br /> |-<br /> | M_H27.smi || 7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)<br /> |-<br /> | M_H28.smi || 8.079B || 7.99B?? || 186.4M (22.3M unique)<br /> |-<br /> | M_H29.smi || 7.704B || 7.69B?? || 10.1M (552K unique)<br /> |-<br /> ! Total (est) !! 39.48B !! 38.5B?? !!<br /> |}<br /> <br /> == REAL M (HAC 30+) ==<br /> Coverage in Smallworld anon falls off sharply after HAC30<br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped-&gt;arthor (#unique)<br /> |-<br /> | M_H30.smi || 6.891B || ?? || 502.1M (54.2M unique)<br /> |-<br /> | M_H31.smi || 6.245B || 90M || 10M<br /> |-<br /> | M_H32.smi || 5.959B || 90M || 10M. runs<br /> |-<br /> | M_H33.smi || 5.610B || 90M || 10M<br /> |-<br /> | M_H34.smi || 5.126B || 90M || 10M<br /> |-<br /> | M_H35.smi || 4.486B || 90M || 10M<br /> |-<br /> | M_H36.smi || 3.751B || 90M || 10M<br /> |-<br /> | M_H37.smi || 3.012B || 90M || 10M<br /> |-<br /> | M_H38.smi || 2.341B || 90M || 10M<br /> |-<br /> | M_H39.smi || 1.775B || 90M || 10M<br /> |-<br /> | M_H40_41.smi || 2.268B || 1.317B (58.1%) || 950.9M (235.7M unique).<br /> |-<br /> | M_H42_65.smi || 1.893B || 90M || 725.6M (# unique 40.5B)<br /> |-<br /> | Total || 51B ||<br /> |}<br /> <br /> = WuXi =<br /> <br /> == Collections ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_stock || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H05_29 || 5 M || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_H30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_all.smi|| ??? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> == GalaXi == <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | WuXi_Ph1_HAC05-29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC05_29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC05-29 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph1_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph2_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | WuXi_Ph3_HAC30_70 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Total (est) || ?? B est.|| <br /> |}<br /> <br /> = XtalPi =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = OnePot =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = KzChBr =<br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> = MolPort = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Phase1 05 || ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | All_H30plus.smi || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> = Stock = <br /> <br /> {| class=&quot;wikitable&quot;<br /> |-<br /> ! File !! Size !! mapped !! unmapped -&gt; arthor (%unique) !! Comment<br /> |-<br /> | Small_vendors_H05_29|| ??? B || 5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29<br /> |-<br /> | Small_vendors_H30_H99 || ?? B est.|| 55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated<br /> |}<br /> <br /> <br /> <br /> [[Category:Cluster 7]]<br /> [[Category:Libraries]]</div>

Frodo