Download by catalog

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Downloading 3D lead-like models from a particular catalog

1. get the script. http://files.docking.org/catalogs/20/getfiles.csh

2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr.

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.

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ZINC15