MoleculeGraph.getTotalCharge() deprecation

I must object to your deprecation of MoleculeGraph.getTotalCharge() in favor of getFormalCharge().





It makes no sense to talk about the formal charge of a molecule. It only makes sense to talk about the formal charge of an atom. The total charge on a molecule is a real property. It is only the assignment of charges to individual atoms in a molecule that is formal and not necessarily real.

Hi,








I move this topic to the appropriate forum.





Bye





Robert

I don't think this is the appropriate forum for a discussion of an API method, but OK.  

OK, we agree, we will keep also MoleculeGraph.getTotalCharge() method, it will do the same as getFormalCharge(): both methods return the sum of atomic formal charges (this is why we "renamed" the method to getFormalCharge()).





Charge plugin can also calculate total charge, but it is total partial charge of an atom. It caused some confusion to the users, so this is the other reason why we renamed the method.





Zsolt