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. http://files.docking.org/catalogs | * 1. get the script. http://files.docking.org/catalogs/getfiles.csh | ||
* 2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr. | * 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 | http://files.docking.org/catalogs/50/chbr/chbr-zinc.txt.gz | ||
Revision as of 19:13, 20 September 2016
Downloading 3D lead-like models from a particular catalog
- 1. get the script. 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. 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.
Note that we only export for lead-like and frag-like, as they are relevant for docking.