Dear all,
A c++ implementation and Python wrappers of the ultrafast shape recognition
(USR) descriptor (Ballester and Richards, J. Comput. Chem. (2007), 28,
1711) and the USR CREDO atom types (USRCAT) descriptor (Schreyer and
Blundell, J. Cheminf. (2012), 4, 27) are now available for the RDKit. The
code is based on the Python implementations of Jan Domanski and Adrian
Schreyer.
The descriptors can be accessed from Python via
rdkit.Chem.rdMolDescriptors.GetUSR and
rdkit.Chem.rdMolDescriptors.GetUSRCAT.
Best regards,
Sereina
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