Hello,
For an application we are developing, we would like to get an atom typing
independent of the input format.
For example a mol2 with all Hydrogen atoms and a pdb without Hydrogens of
the same molecule (i.e. identical heavy atom coordinates) should get the
same atom types.
The attached program is our try in that direction, but unfortunately
without success. How could one get ride off all the input information and
let babel do all the new calculations of atom types?
Thank you in advance.
int main(int argc,char **argv)
{
OpenBabel::OBConversion conv;
OpenBabel::OBMol mol;
std::string filename;
filename = argv[1];
conv.ReadFile(&mol,filename);
mol.DeleteHydrogens();
mol.ConnectTheDots();
mol.PerceiveBondOrders();
int i=0;
FOR_ATOMS_OF_MOL(atom, mol) {
i++;
std::cout << i << ": " << atom->GetType() << std::endl ;
}
}
--
Marcos Villarreal
Dpto de Química Teórica y Computacional
Facultad de Ciencias Químicas
Universidad Nacional de Córdoba
Argentina.
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