Subject: converting of chemical structures into graphical images

From: "Ansgar Schuffenhauer" <[email-masked]>
Date: Tue, 14 Mar 2000 17:15:40 +0100

I am looking for tools to convert chemical structure files (preferably MDL
molfiles or Chemical markup Language) into graphic files. As an output
format
I am considering
 a) vector graphics [Windows Metafile (WMF) or perhaps the new Stylable
    Vector Graphics format (SVG)]
 b) bitmaps (e.g JPEG)

I am aware that chemical structure drawing programmes like ISIS/Draw are
able to
do this interactively, but I would rather prefer having a tool which can be
started from the command line or within a script. It would also be nice
having
the source code available. The aim is not to generate rendered images, but
simple structure drawings.

Any information on such conversion tools would be appreciated.
I'll summarise the answers

Thanks

Ansgar

-------------------------------
 Ansgar Schuffenhauer
 [email-masked]
-------------------------------

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From: "E.L. Willighagen" <[email-masked]>
Date: Tue, 14 Mar 2000 17:36:10 +0100 (MET)

> molfiles or Chemical markup Language) into graphic files. As an output format:
> SVG, bitmap (JPEG)

> It would also be nice havingthe source code available.

If you are willing to do some programming: have a look at these two programs:
JMol (3D) or JChemPaint (2D). Both are opensource, written in Java, and have
CML import filter (one has MDL as well i think) and can export bitmaps...

Just pick the appropriate classes and glue them together...

the addresses are:
http://www.openscience.org/jmol/
and
http://www.ice.mpg.de/~stein/projects/JChemPaint/

Egon