[MMTK] findHydrogenPositions()

Konrad Hinsen hinsen@cnrs-orleans.fr
27 Sep 2002 16:11:03 +0200

Kyle Krull <krullk@purdue.edu> writes:

> I have found a case where findHydrogenPositions() does not seem to work.
> The function does not raise an exception, but it also does not assign a
> position to one H.  I found this case while doing substitutions, which
> creates one special case that is modeled below.

Right, the case of one out of three H atoms bound to an N having
an undefined position was missing. I have added it now. I'll send
you the modified file (ChemicalObjects.py), if anyone else wants it,
just write, otherwise it will of course be in the next release.

Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-
Rue Charles Sadron                       | Fax:  +33-
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais