> 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 operation. -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
