On Wed, Mar 23, 2011 at 7:15 PM, andi <ad...@mizzou.edu> wrote: > 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);
This doesn't work because the OBBitVec(unsigned size_in_bits) constructor is called automatically with argument 2 (i.e. OBBitVec(2)). As a result, you still have a mask with no bits set and you get the same behaviour as an empty mask (i.e. OBBitVec()). To use a mask, the following code can be used: OBBitVec mask; mask.SetBitOn(1); // indexed from 1 like OBAtom::GetIdx() mask.SetBitOn(2) OBQuery* query = QueryAtom::CompileMoleculeQuery(pentane, mask); with these changes, the first 2 atoms from the pentane will match ethane. > 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); The rest of the code is fine. Tim > > 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 > ------------------------------------------------------------------------------ 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
