MoleculeGraph.getTotalCharge() deprecation

User 870ab5b546

27-02-2009 04:08:20

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.

ChemAxon 42004978e8

27-02-2009 09:45:59


I move this topic to the appropriate forum.



User 870ab5b546

28-02-2009 23:40:50

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

ChemAxon e08c317633

03-03-2009 14:38:06

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.