Package list chemical-structures / lintian-fixes/main
lintian-fixes/main

Tree @lintian-fixes/main (Download .tar.gz)

#
# Chemical-Structures: Presentation
#
The chemical-structures package aims to provide a complete set of molecular
structures. The version 2.2 contains over 550 structures of organic compounds.
In addition to structural data, each file contains complementary informations,
like molecular weight, boiling point, melting point or InChI string.

The structures are provided in CML format, but can easily be converted to other
formats by using the OpenBabel software
(http://openbabel.sourceforge.net/wiki/Main_Page).

At this time, 6 languages are supported (dutch, english, french, german,
spanish and traditional chinese). New languages are easy to add (a single file
to edit: l10n.xml).
Structures are visualized with the Jmol applet (http://jmol.sourceforge.net/)

#
# Chemical-Structures: Data Generation
#
Each structure is generated with the ghemical software, and the best
conformation is chosen by using a Monte Carlo modellisation and optimized
with MOPAC/PM3 method. Additional data, like molecular weight, exact molecular
weight and molecular formula are calculated with Open Babel. InChI code are
generated by the official InChI CLI tool. At least, boiling point and melting
point are the mean-values of data found in scientific literature.

#
# Chemical-Structures: License
#
All the files are released under the BSD license (see COPYING), except:
src/jmol/* (LGPL license) - http://jmol.sourceforge.net

#
# Chemical-Structures: Contact
#
If you want so add some molecules to the archive, send a mail with the list of
molecule to Jerome Pansanel <j.pansanel@pansanel.net>.

#
# Icon
#
The "Download" icon is issued from the Crystal icon set for KDE. This set is
released under the GPL license. For further informations, look on this
website:
http://www.everaldo.com/crystal.html