Hello, I am writing a python script using openbabel module.
I would like to generate a new set of coordinates for a molecule by modifying the internal coordinates. When I convert the new molecule to gzmat or fh, some of the internal coordinates atom definition are modified. Is it possible to keep the atoms that define the internal coordinatess identical to the original input? Best regards Thibaut Very -- View this message in context: http://forums.openbabel.org/Python-scripting-internal-coordinates-tp4659259.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
