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Re: [Bkchem-user] Using BKChem as a library for generation of 2D structu

From: mpalmer
Subject: Re: [Bkchem-user] Using BKChem as a library for generation of 2D structure images
Date: Thu, 27 Mar 2008 11:24:12 -0400
User-agent: Mozilla-Thunderbird (X11/20071113)

I suggest looking at mol2ps


It's written in Pascal - light and fast, nice looking output. I have a hacked version (mol2eps) that writes eps with an approximated bounding box - should be good enough for a quick look.


Noel O'Boyle wrote:
Hello Beda,

I'm working on Pybel (OpenBabel Python wrapper) and am looking into
ways of generating a quick view of the structure of a molecule. Is it
possible to use BKChem to generate an image of a molecule from the
Python prompt which I can then display?

I don't want to start BKChem itself, although that is another
possibility (but that is a different problem). I just want to display
a simple 2D view of a molecule.

If this is possible, I would appreciate some pointers on how to do this.

   Noel (O'Boyle)

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Michael Palmer
Dept. of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1

Phone: (519) 888 4567 ext 35100
URL:   http://www.science.uwaterloo.ca/~mpalmer/

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