OB does not have a specific MCS (maximal common substructure) implementation. Rather than hack around with the isomorphism code, you might be better off to check out SMSD (http://www.ebi.ac.uk/thornton-srv/software/SMSD/).
- Noel On 22 March 2011 14:37, andi <ad...@mizzou.edu> wrote: > Hi all, i'm fairly new with openbabel, so if this is trivial, apologies in > advance. > > I have this problem where I need to find the largest common substructure > among a database of molecules. > > A naive approach to do this, would be to perform isomorphism between two > molecules and specifying the starting point(OBBitVec). If there was a match, > then check that substructure if it exists in the rest of the molecule > database. > i.e) MapFirst(OBMol, Mapping, OBBitVec); > > > Thanks, > > Andi > > -- > View this message in context: > http://forums.openbabel.org/Common-fragment-to-database-of-molecules-tp3396557p3396557.html > Sent from the openbabel-devel mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Enable your software for Intel(R) Active Management Technology to meet the > growing manageability and security demands of your customers. Businesses > are taking advantage of Intel(R) vPro (TM) technology - will your software > be a part of the solution? Download the Intel(R) Manageability Checker > today! http://p.sf.net/sfu/intel-dev2devmar > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
