Package: rdkit-data
Source: rdkit
Version: 201309-1
Architecture: all
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 8112
Section: science
Priority: optional
Homepage: http://www.rdkit.org
Description: Collection of cheminformatics and machine-learning software (data files)
 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.
 .
 This package contains data files.
