Download by catalog: Difference between revisions

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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. 
Please go to files dot docking dot org / catalogs and follow the instructions.  
http://files.docking.org/catalogs/getleadlike.csh
or
http://files.docking.org/catalogs/getfraglike.csh


* 2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr.  Also ChemDiv cdiv.
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.
 
* 3. Get the data for each lead-like tranche
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 ../getleadlike.csh
or
cd frag-like; csh ../getfraglike.csh
 
Any errors, problems, suggestions, please John.
The same procedure can be followed for ChemDiv (cdiv) and FCH Group (fchgroup).
 
The same procedure can be followed for frag-like as well as lead-like. Other vendors can and will be prepared, but they take time.
Please write me to expedite certain catalogs.  
Please write me to expedite certain catalogs.  
Note that we only export for lead-like and frag-like, as they are relevant for docking.
Note that we only export for lead-like and frag-like, as they are relevant for docking.


[[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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