I have two molecules, ethane and pentane. Whenever I query ethane onto pentane, it works, but not the other way around, even when I specify the masking bit to 2.
OBQuery* query = QueryAtom::CompileMoleculeQuery(pentane,2); Is this not a correct way? This is what the rest of the code looks like: OBIsomorphismMapper* mapper = OBIsomorphismMapper::GetInstance(query); OBIsomorphismMapper::Mapping map; mapper->MapFirst(ethane, map); Thanks, Andi ethane http://forums.openbabel.org/file/n3400206/1-0.png pentane http://forums.openbabel.org/file/n3400206/1-9.png -- View this message in context: http://forums.openbabel.org/IsomorphismMapper-tp3400206p3400206.html Sent from the General discussion 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
