Hi, I would to know the number of bonds between two atoms within a molecule (i.e. the shortest path). Is there a function giving this information?
I only found this thread http://forums.openbabel.org/OB-GetDistance-function-td959922.html with a piece of code... but I still don't understand C++, especially the "_name" and "->" stuff. and this one, where the function seems to do what I want: http://forums.openbabel.org/code-for-GenerateTopologicalDistanceMatrix-function-td960170.html but I didn't found any mention of the GenerateTopologicalDistanceMatrix or distancematrix functions in the documentation. Is it already implemented? Should I paste this code somewhere in the OpenBabel source code and recompile? Or if I just translate in my pybel script this piece of code distancematrix.clear(); FOR_ATOMS_OF_MOL(a, mol) { for(OBMolAtomBFSIter b(mol, a->GetIdx()); b; ++b ){ distancematrix[a->GetIdx()][b->GetIdx()]=b.CurrentDepth()-1; } } it should work? Many thanks, Pascal ------------------------------------------------------------------------------ Got Input? Slashdot Needs You. Take our quick survey online. Come on, we don't ask for help often. Plus, you'll get a chance to win $100 to spend on ThinkGeek. http://p.sf.net/sfu/slashdot-survey _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
