Add checks: hydrogens present, types of atoms
Closed this issue · 5 comments
cisert commented
- print an INFO when adding hydrogens
- print a WARNING when unsupported atom types are present, and skip calculation for that molecule
cisert commented
- check for charges → QMugs only contains uncharged molecules, so let's stick to that
josejimenezluna commented
only missing the check for charges now
josejimenezluna commented
@cisert the atom object in pybel has both a formalcharge
and a partialcharge
attribute.
https://open-babel.readthedocs.io/en/latest/UseTheLibrary/Python_PybelAPI.html
Which should we be checking?
cisert commented
@josejimenezluna: formal charge :) (difference between #protons and #electrons)