Subject: Advice - drawing structures under X?

From: Raul Valdes-Perez <[email-masked]>
Date: Mon, 10 Jan 94 18:19:33 EST

As part of a long-term project (MECHEM), we now have a strong need for
some X Windows software that will draw molecular structures
intelligibly from just a description of the connectivity.  That is,
the software will have to determine planar coordinates for each atom,
but just for viewability, not necessarily for verisimilitude.

MECHEM generates molecular structures as it searches for reaction
mechanisms, and we need an ability to conveniently inspect these
structures.  Some simple hacks have been adequate for small
hydrocarbons in heterogeneous catalysis, but now we wish to consider
more complex molecules.

I have searched the archives of this list, but didn't find what we
need.  I would appreciate any advice.  Thank you.

-- 
Dr. Raul Valdes-Perez		Research Computer Scientist
School of Computer Science	email: [email-masked]
Carnegie Mellon University	phone: 412 268 7127
Pittsburgh, PA 15213 - USA	fax:   412 621 5117