Quick and dirty workaround: Convert it to .xyz (removing the Hs if needed)
then compute the atom types from that file and see what happens...
On 22 May 2017 19:24, "Marcos Villarreal" <mvillarr...@unc.edu.ar> wrote:
> 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.
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
