By default we want to not directly use the partial charges provided by users, however SystemGenerator will just use the partial charges available on the Molecule. We should implement some kind of check (ideally here on SmallMoleculeComponent) where we have folks specifically say they want to keep partial charges or not.
By default we want to not directly use the partial charges provided by users, however SystemGenerator will just use the partial charges available on the Molecule. We should implement some kind of check (ideally here on SmallMoleculeComponent) where we have folks specifically say they want to keep partial charges or not.