Hello Takanori, The functionality requested below is now available in the RDKit subversion repository. Information is available on the wiki: http://code.google.com/p/rdkit/wiki/ExplainingMorganFingerprintBits
This will be in the next release (coming in March), but if you are willing to use a pre-release version of the RDKit, please check out the code from svn and let me know what you think. Best Regards, -greg 2010/12/28 大軽貴典 <[email protected]>: > Hi, Greg, > Thank you for your quick reply. > I've been using RDKit since your poster presentation in SHEF2010. RDKit is > very powerful and light cheminformaticsn tool. > I hope the function is available in the next spring. > > Best, > Takanori Ohgaru. > > 2010/12/27 17:54 "Greg Landrum" <[email protected]>: > > 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 fol... > > 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 > ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
