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python-rdkit

Collection of cheminformatics and machine-learning software

Variants:
RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:

* Chemical reaction handling and transforms * Substructure searching with SMARTS * Canonical SMILES * Molecule-molecule alignment * Large number of descriptors * Fragmentation using RECAP rules * 2D coordinate generation and depiction * 3D coordinate generation using geometry embedding * UFF forcefield * Calculation of (R/S) stereochemistry codes * Pharmacophore searching * Calculation of shape similarity * Atom pairs and topological torsions fingerprints * Feature maps and feature-maps vectors * Machine-learning algorithms * Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format.

Homepage:
Package version:201203-3
Architecture:i386
Distribution:Debian
Filename:python-rdkit_201203-3_i386.deb

/usr/share/pyshared/rdkit/sping/README

Basic ideas for a package format for piddle:

1. Name change
--------------
Provisionally, I'm using the name "sping" for Simple
Platform Independent Graphics .  If someone has a better idea, I'm happy to
use it.

2. Package Structure
--------------------
A.  Canvas template

piddle.py -> sping.pid   # "pid" will stand for Plug In Drawing
          -> colors.py   # colors have been se
more»

/usr/share/doc/python-rdkit/changelog.Debian.gz

rdkit (201203-3) unstable; urgency=low

  * debian/patches/big-endian_support.patch: New patch, fixes big-endian
    architectures, taken from upstream revisions 2071, 2079, 2080 and 2140.
  * debian/rules (override_dh_auto_test): Activate testsuite again 
    (Closes: #678188).

 -- Michael Banck <mbanck@debian.org>  Sat, 28 Jul 2012 21:18:42 +0200

rdkit (201203-2) unstable; urgency=low

  * deb
more»

/usr/share/doc/python-rdkit/copyright

This work was packaged for Debian by:

    Michael Banck <mbanck@debian.org> on Fri, 02 Sep 2011 23:19:25 +0200

It was downloaded from:

    http://sourceforge.net/projects/rdkit/files/rdkit/

The files under Docs/Book have been removed due to licensing issues (CC-BY-SA
2.5).

Upstream Authors:

    Greg Landrum and Julie Penzotti

Copyright:

*: Copyright (c) 2006-2011 Rational Discovery LLC, No
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