python-rdkit binary package in Ubuntu Precise i386

 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.

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2011-12-03 11:03:52 UTC Published Ubuntu Precise i386 release universe python Optional 201106+dfsg-1build1
  • Published
  2011-12-03 11:06:03 UTC Superseded Ubuntu Precise i386 release universe python Optional 201106+dfsg-1
  • Removed from disk .
  • Removal requested .
  • Superseded by i386 build of rdkit 201106+dfsg-1build1 in ubuntu precise RELEASE
  • Published

Source package