unsigned int
ob_num_atoms (char *smiles)
{
OBMol mol;
OBConversion conv;
string tmpStr (smiles);
istringstream molstream (tmpStr);
unsigned int numatoms = 0;
conv.SetInAndOutFormats ("SMI", "SMI");
conv.Read (&mol, &molstream);
numatoms = mol.NumAtoms ();
return (numatoms);
}
is the basic skeleton to read a SMILES into an OBMol and get the atom
count.
FOR_BONDS_OF_MOL(bond, mol) // iterator access (see OBMolBondIter)
will give you an iterator over the bonds OBBond->GetBO gives you the
order. Then you can increment your counts per bond order.
Take a look at
http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBMol.shtml and the
examples at the bottom.
regards,
Ernst-Georg
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