Download by catalog: Difference between revisions

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(ZINC15 catalogs)
 
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= Downloading 3D lead-like models from a particular catalog =
= Downloading 3D lead-like models from a particular catalog =


* 1. get the script.  http://files.docking.org/catalogs/20/getfiles.csh
Please go to files dot docking dot org / catalogs and follow the instructions.  


* 2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr.  
Any errors, problems, suggestions, please contact John.


http://files.docking.org/catalogs/50/chbr/chbr-zinc.txt.gz
The same procedure can be followed for frag-like as well as lead-like.
Where 50,40,30,20,10,1 are different purchasability levels.  The columns are: vendor code, ZINC ID, InChIKey (for cross-referencing)
Big vendors are still in preparation as they take a long time.
 
Please write me to expedite certain catalogs.  
* 3. Get the data for each lead-like tranche
Note that we only export for lead-like and frag-like, as they are relevant for docking.
http://files.docking.org/catalogs/50/chbr/lead-like.tgz
 
* 4. Uncompress lead-like.tgz
tar xzf lead-like.tgz
 
* 5. Download the 3D models.
cd lead-like; csh ../getfiles.csh
 
Any errors, problems, suggestions, please John.


[[Category:ZINC15]]
[[Category:ZINC15]]

Latest revision as of 21:20, 1 November 2016

Downloading 3D lead-like models from a particular catalog

Please go to files dot docking dot org / catalogs and follow the instructions.

Any errors, problems, suggestions, please contact John.

The same procedure can be followed for frag-like as well as lead-like. Big vendors are still in preparation as they take a long time. Please write me to expedite certain catalogs. Note that we only export for lead-like and frag-like, as they are relevant for docking.

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