> I assume it works like this that OB determines the atom type to be HO (H > bound to O).
No, no. This file is like a big translation dictionary. It says "if an atom type comes in from a PCModel file with atom type X," that's equivalent to .. well, everything on that row. Obviously, this need not be a one to one mapping. HO is a particularly good example, since I think PCModel has the "MMX" force field and separates between different types of HO hydrogens -- sorry I can't find the MMX atom type list right now. So we could, in principal, have the internal atom types as a superset of all atom types, but I think this is a bit crazy. If you want the internal atom typing rules, see data/atomtyp.txt (particularly EXTTYP). Hope that helps, -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
