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
