Formal charges for Gasteiger partial charge assignment. typer.cpp seems to
indicate that it assigns formal charges but I couldn't find the specific
line..
On Wed, Dec 21, 2011 at 8:55 PM, Geoff Hutchison
wrote:
> > How are formal charges assigned in a molecule? I can't seem to find the
> code oth
> How are formal charges assigned in a molecule? I can't seem to find the code
> other than setPartialCharge and getPartialCharge accessors.
Formal charges or partial charges? Formal charges are, by default, assigned by
a format, or at the moment, by the Gasteiger partial charge assignment
oper
