> How about Gaussian log files? It works with those as well. > Somehow there bond orders are derived correctly as well although no such > information is extracted from the log files.
Are you saying that PDB is giving you different information than the Gaussian files? If so, I'd be curious to see some files. -Geoff _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
