[Blends-commit] r3014 - in /projects/debichem/trunk/debichem: debian/changelog tasks/cheminformatics

[mbanck at users.alioth.debian.org]

Author: mbanck
Date: Tue Nov  1 21:10:36 2011
New Revision: 3014

URL: http://svn.debian.org/wsvn/blends/?sc=1&rev=3014
Log:
* tasks/cheminformatics: New task.

Added:
    projects/debichem/trunk/debichem/tasks/cheminformatics
Modified:
    projects/debichem/trunk/debichem/debian/changelog

Modified: projects/debichem/trunk/debichem/debian/changelog
URL: http://svn.debian.org/wsvn/blends/projects/debichem/trunk/debichem/debian/changelog?rev=3014&op=diff
==============================================================================
--- projects/debichem/trunk/debichem/debian/changelog (original)
+++ projects/debichem/trunk/debichem/debian/changelog Tue Nov  1 21:10:36 2011
@@ -10,6 +10,7 @@
   * Added and/or updated publication/registration info for adun.app, gromacs,
     massxpert, mmass, gabedit, rasmol, psi3, abinit, nwchem, aces3 and
     quantum-espresso.
+  * tasks/cheminformatics: New task.
 
  -- Michael Banck <mbanck at debian.org>  Tue, 01 Nov 2011 19:38:48 +0100
 

Added: projects/debichem/trunk/debichem/tasks/cheminformatics
URL: http://svn.debian.org/wsvn/blends/projects/debichem/trunk/debichem/tasks/cheminformatics?rev=3014&op=file
==============================================================================
--- projects/debichem/trunk/debichem/tasks/cheminformatics (added)
+++ projects/debichem/trunk/debichem/tasks/cheminformatics Tue Nov  1 21:10:36 2011
@@ -1,0 +1,38 @@
+Task: Cheminformatics
+Description: DebiChem Cheminformatics
+ This metapackage will install cheminformatics packages 
+ useful for chemists.
+
+Depends: openbabel
+Published-Title: Open Babel: An open chemical toolbox
+Published-Authors: N. M. O'Boyle, M. Banck, C. A. James, C. Morley, T. Vandermeersch, and G. R. Hutchison
+Published-In: J. Cheminf. 3:33
+Published-Year: 2011
+Published-URL: http://www.jcheminf.com/content/3/1/33
+Published-DOI: 10.1186/1758-2946-3-33
+
+Depends: python-openbabel
+Published-Title: Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
+Published-Authors: N. M. O'Boyle, C. Morley and G. R. Hutchison
+Published-In: Chem. Cent. J. 2:5
+Published-Year: 2008
+Published-URL: http://journal.chemistrycentral.com/content/2/1/5
+Published-DOI: 10.1186/1752-153X-2-5
+
+Depends: libcdk-java
+Published-Title: The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
+Published-Authors: C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann and E. L. Willighagen
+Published-In: J. Chem. Inf. Comput. Sci. 43(2):493-500
+Published-Year: 2003
+Published-URL: http://pubs.acs.org/doi/abs/10.1021/ci025584y
+Published-DOI: 10.1021/ci025584y
+
+Depends: python-rdkit
+
+Depends: python-cinfony
+Published-Title: Cinfony - combining Open Source cheminformatics toolkits behind a common interface
+Published-Authors: N. M. O'Boyle and G. R. Hutchison
+Published-In: Chem. Cent. J. 2:24
+Published-Year: 2008
+Published-URL: http://journal.chemistrycentral.com/content/2/1/24
+Published-DOI: 10.1186/1752-153X-2-24