[Open Babel] First steps with OpenBabel

2020-02-16 Thread Athanasios Anastasiou
Hello I am trying to obtain some information from a PDB file, using openbabel, but I find myself going in a roundabout way getting itand this is not a good sign, so I was wondering if I could get some help around the following (?): 1. Having read a PDB and obtained a reference to a pybel.Atom

Re: [Open Babel] First steps with OpenBabel

2020-03-02 Thread Athanasios Anastasiou
t; 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, Athana