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/getfiles.csh
 
* 2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr.  Also ChemDiv cdiv.
 
http://files.docking.org/catalogs/50/chbr/chbr-zinc.txt.gz
Where 50,40,30,20,10,1 are different purchasability levels.  The columns are: vendor code, ZINC ID, InChIKey (for cross-referencing)
 
* 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 ../getfiles.csh


Any errors, problems, suggestions, please John.
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.
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.

Revision as of 21:19, 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 John.

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.

Note that we only export for lead-like and frag-like, as they are relevant for docking.

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