Dear Paolo, > atom types and/or MMFF94 charges. Included is a test.sdf file which > triggers the misassignments, so you may test yourself the results before > and after the cure.
Thanks very much! This is a big help. We're also trying to track down some strange mis-assignments of atom types in c60 using Windows or certain compilers: If you have any ideas, I'd be very interested to hear them. It's strange, since the mis-typing only occurs on certain platforms. The other surprising thing is that the carbon atoms are all correctly typed as aromatic to Open Babel. > The attached patch fixes all problems with no collateral issues: I have Could you send the patch and SDF as a ZIP or .tar.gz? Email programs frequently mangle the lines and I cannot directly apply the patch. Thanks again, we greatly appreciate your contributions, -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
