> Have I got this right? Yes, that's a much better way of handling it. Granted, the current naive code will handle 2 and 3 fairly reasonably, but your approach (i.e., to test if partial charges have been perceived or set) is better.
Thanks, -Geoff ------------------------------------------------------------------------------ AlienVault Unified Security Management (USM) platform delivers complete security visibility with the essential security capabilities. Easily and efficiently configure, manage, and operate all of your security controls from a single console and one unified framework. Download a free trial. http://p.sf.net/sfu/alienvault_d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
