Hello
Thank you very much, this is very helpful.
For a quick description of DSSP please see:
https://en.m.wikipedia.org/wiki/DSSP_(hydrogen_bond_estimation_algorithm)
All the best
AA
On Sun, 1 Mar 2020, 09:27 Noel O'Boyle, wrote:
> atom.GetResidue() has the PDB information.
>
> for atom in ob
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
