> It will not replace a Nitrogen by an Oxygen but it could be quite wrong. > In addition I have no idea how partial charges are computed.
At the moment, it appears to use Gasteiger charges unless other charges have been set (e.g., by importing from a Gaussian file). -Geoff ------------------------------------------------------------------------------ Monitor 25 network devices or servers for free with OpManager! OpManager is web-based network management software that monitors network devices and physical & virtual servers, alerts via email & sms for fault. Monitor 25 devices for free with no restriction. Download now http://ad.doubleclick.net/ddm/clk/292181274;119417398;o _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
