Hello All,
I am using OBMol->GetMapList to get the occurrences of fragments in
molecules. I'm not to sure that everything works correctly, though.
OpenBabel(-2.2.3) apparently tells me that N matches only twice in
C10H19N5O:
code:
[[[
OBMol * mol = new OBMol();
OBConversion obconversion;
obconversion.SetInFormat("smiles");
obconversion.ReadString(mol, "C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C");
cout << "formula "<< mol->GetFormula() << "\n";
OBSmartsPattern smartsPattern;
smartsPattern.Init( "N" );
smartsPattern.Match( *mol );
vector<vector <int> > map = smartsPattern.GetMapList();
cout << "num matches of N: "<< map.size() << "\n";
]]]
output:
> formula C10H19N5O
> num matches of N: 2
Regards,
Martin
------------------------------------------------------------------------------
This SF.net email is sponsored by Sprint
What will you do first with EVO, the first 4G phone?
Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
