I found an odd thing with c1ccccc1[N+](=O)[O-]. When I call
OBMol::GetGIVector(), it says that the two oxygen atoms have the same
symmetry classes. But OBGraphSym says they're in different symmetry classes.
Why are there two of these? They both seem to do the same thing, but
slightly differently. The program below produces this:
OBMol Symmetry classes:
5 3 1 2 4 6 7 0 0
OBGraphSym Symmetry classes:
6 4 3 5 7 8 9 2 1
Craig
#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/graphsym.h>
using namespace std;
using namespace OpenBabel;
string smi("c1cccnc1[N+](=O)[O-]");
main(int argc, char **argv) {
OBConversion conv(&cin, &cout);
conv.SetInAndOutFormats("smi", "sdf");
OBMol mol;
conv.ReadString(&mol, smi);
vector<unsigned int> atom_symclasses;
vector<unsigned int>::iterator ai;
mol.GetGIDVector(atom_symclasses);
printf("OBMol Symmetry classes:\n");
for (ai = atom_symclasses.begin(); ai != atom_symclasses.end(); ai++)
printf(" %d", *ai);
printf("\n");
OBGraphSym graph_sym = OBGraphSym(&mol);
graph_sym.GetSymmetry(atom_symclasses);
printf("OBGraphSym Symmetry classes:\n");
for (ai = atom_symclasses.begin(); ai != atom_symclasses.end(); ai++)
printf(" %d", *ai);
printf("\n");
}
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