Hi,
I need to get the atom types from molecules. I am using a Python/PyMOL
script. I have the following code
def get_atom_type(selection):
pdb_string = cmd.get_pdbstr(selection)
mol = ob.OBMol()
obconversion = ob.OBConversion()
obconversion.SetInAndOutFormats('pdb', 'pdb')
obconversion.ReadString(mol, pdb_string)
ff = ob.OBForceField.FindForceField('GAFF')
ff.Setup(mol)
return at.GetType() for at in ob.OBMolAtomIter(mol)
The atom type from babel are too simple for my needs. How can I get the
atom types from the forcefield?
Thanks in advance,
Osvaldo.
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