It is my pleasure to announce
JMDraw - A collection of Java classes for the depiction of connection
tables.
In other words, JMDraw produces a 2D drawing of a chemical structure for
which no obvious layout information is available in the dataset, as is
the case e. g. with connection tables.
I wrote this collection of classes that make up JMDraw based on an
article by Bley, Brandt, Dengler, Frank and Ugi, published in Journal of
Chemical Research (M), 1991, 2601-2689, and made a large number of
changes. Beside the fact that their program was written in C and thus
almost everything had to re-written in Java, I added a newer and much
more effective ring perception algorithm by John Figueras, J. Chem. Inf.
Comput. Sci. 1996, 36, 986-991, so that now even large condensed
polycyclic molecules are depicted in less than a second.
JMDraw is free software released under the terms of the GNU General
Public License (GNU-GPL) (please see
http://www.gnu.org/copyleft/gpl.html for more).
Needless to say that JMDraw is far from being perfect but I hope that
I'll find collaborators that help me make it better.
For demonstration purposes I have wrapped JMDraw with a SSMILES parser
and put all on my web pages as an applet. Please visit
http://seneca.ice.mpg.de/~stein/SmilesViewer/SmilesViewer.html to see
the result.
Cheers,
Chris
--
Dr. Christoph Steinbeck (mailto:steinbeck at ice.mpg.de -
http://seneca.ice.mpg.de/~stein)
Max-Planck-Institute of Chemical Ecology (http://www.ice.mpg.de)
Tatzendpromenade 1a, 07745 Jena, Germany
Tel: int + (49) 3641 643644 --- Fax: int + (49) 3641 643665
What is man but that lofty spirit -- that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..
