Open Source Organic Chemistry software project

Will Ware wware at
Wed Mar 7 01:27:04 CET 2001

"mapMonkey" <jziniti at> wrote:
> The current code-base is geared to Organic Chemistry molecules
> and the IUPAC nomenclature system and it works quite well.  It
> was written entirely in Python, and entirely by me...

Greg Landrum (gReGlAnDrUm at wrote:
> I'll express provisional interest...

Likewise. There is in fact a long and venerable history of
computational chemistry in the Python world, most notably the
MMTK molecular modeling package:

Also of some interest, but currently inactive to the best of
my knowledge, is the OpenChem project:

Here's some stuff by Konrad Hinsen:
Konrad was IIRC the original author of MMTK, and an early
contributor to the development of NumPy.

There's also something interesting on SourceForge called PyMOL:
It's a graphics system for making images and animations.

I don't know if any of this stuff will be of any use to your
project, but at least it should give you a comfortable feeling
about mixing Python and computational chemistry.

 22nd century: Esperanto, geodesic | Will Ware
 domes, hovercrafts, metric system | wware at

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