[openbabel-scripting] How to make a molecule

[Noel O'B. <no...@ca...>]

Given a set of atom coordinates and corresponding atomic numbers, is the
following function sufficient to create an OBMol suitable for writing to
a file as a PDB, for example?

def createopenbabel(atomcoords,atomnos):
    """Create an open babel molecule."""

    obmol = ob.OBMol()
    for coords,atomno in zip(atomcoords,atomnos):
        obatom = ob.OBAtom()
        obatom.SetAtomicNum(atomno)
        obatom.SetVector(*coords)
        obmol.AddAtom(obatom)
    obmol.ConnectTheDots()
    obmol.PerceiveBondOrders()
    return obmol

(I see that I've neglected to include the molecular charge, but apart
from that, how does it look? Do I have to handle aromaticity in some
way?)

Regards,
 Noel