Hi, 2010/12/27 大軽 貴典 <[email protected]>: > > 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?
At the moment there is unfortunately no way to get this information. I do plan to add this functionality to the RDKit; I hope to be able to do this sometime in January or February, in time for the March release (2011_03_01). Best Regards, -greg ------------------------------------------------------------------------------ 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
