> I'm looking at types.txt and wondering whether not the internal > representation of atom types (INT) should be unique? Now there are three > HO, two H, three C3 etc.
IIRC, the issue is that some programs have different distinctions. For example PCModel (PCM) separates between multiple HO types. Now that's not saying it's perfect. I think I did a "sort -u" at one point, because people kept adding to the bottom and there would be duplicate entries, etc. So if you spot good simplifications, please suggest them. For example, I don't remember the difference between MM2 "H" type 5 and type 28. We could certainly separate these. -Geoff ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_apr _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
