atom.GetResidue() has the PDB information.
for atom in ob.OBMolAtomIter(mol.OBMol):
residue = atom.GetResidue()
print("%d %s %s" % (residue.GetIdx(), residue.GetName(),
residue.GetAtomID(atom)))
Regarding addh(), I'm not sure what DSSP is.
On Sun, 16 Feb 2020 at 15:40, Athanasios Anastas
It would help us if you could provide the shortest possible (but complete)
example code that exhibits the problem. As it is, you say the problem is
when you delete the molecule, but there is no line that deletes the
molecule.
On Thu, 27 Feb 2020 at 16:19, Alessandro S. Nascimento <
asnascime...@if
