Subject: Visualization of molecules and arbitrary geometric objects

From: Jonathan Greene <[email-masked]>
Date: Thu, 21 May 1998 12:42:13 -0700

We (and probably others!) are interested in a visualization tool as
described below:

1. 3D graphics of quality similar to RasMol  with interactive rotation,
zoom, pan, etc.
2. Import and display multiple small molecules in various styles (tube,
wireframe, etc.).
3. Import and display multiple geometric objects, such as triangulated
meshes, iso-surfaces of a field, spheres of arbitrary radius, lines.
These should be arbitrary data specified by the user, not something
computed from the molecule by the tool itself.
4. Interactive selection of objects to control their color and turn
their visibility on or off.
5. Interactive measurements, e.g. select two atoms and report distance
between them.
6. Runs on PC under Windows.
7. Could be a stand-alone program that gets its input via files, or
better yet a toolkit with an API to which we could pass the data.

If you know of anything like this, please e-mail me. I will summarize
responses for the list.

Some of the things we've considered:
WebLab, Rasmol: don't import arbitrary geometry.
Chime 2.0: doesn't support interactive measurements, limited ability to
import geometry.
Insight, Midas, C2-SDK: limited to UNIX.
Catalyst: cannot maintain alignment of multiple molecules when imported,
geometry limited to spheres in hypotheses.

Jonathan Greene, CombiChem, Inc.
[email-masked]