Skip to content

arthuc01/RDKit-Cats2D

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

3 Commits
 
 
 
 

Repository files navigation

RDKit-Cats2D

Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.

http://www.rguha.net/code/python/cats2d.py

The CATS family of descriptors were described by Schneider and are topological pharmacophore descriptors. Guha's original code uses the OECHem toolkit which I don't have a license for . Code changed to use RDKit substructure searching and atom/bond iteration.

A huge thanks to Guha for making his code available.

About

Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages