I use RDkit RDKit_2010_09_01
I've got ECFP_X-like Morgan fingerprint of compounds.
The following code is an example.
fp = rdMolDescriptors.GetMorganFingerprint(m,4)
dic = fp.GetNonzeroElements()
for key in dic:
I would like to know which fragment corresponds to each key.
Is there any methods to get such information?
Takanori Ohgaru, Ph.D.
Mitsubishi Tanabe Pharma Coporation.
------------------------------------------------------------------------------
Learn how Oracle Real Application Clusters (RAC) One Node allows customers
to consolidate database storage, standardize their database environment, and,
should the need arise, upgrade to a full multi-node Oracle RAC database
without downtime or disruption
http://p.sf.net/sfu/oracle-sfdevnl
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
