Open Source Organic Chemistry software project

Will Ware wware at world.std.com
Wed Mar 7 01:27:04 CET 2001


"mapMonkey" <jziniti at speakeasy.org> 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 earthlink.net) 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:
http://starship.python.net/crew/hinsen/MMTK/

Also of some interest, but currently inactive to the best of
my knowledge, is the OpenChem project:
http://www.openchem.org/

Here's some stuff by Konrad Hinsen:
ftp://www.ccl.net:/pub/chemistry/software/SOURCES/PYTHON/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:
http://pymol.sourceforge.net/
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 world.std.com



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