Package: wnpp Severity: wishlist Owner: Michael Banck <mba...@debian.org>
* Package name : rdkit Version : 201106 Upstream Author : Greg Landrum and Julie Penzotti * URL : http://www.rdkit.org/ * License : BSD Programming Lang: C++, Python Description : Collection of cheminformatics and machine-learning software 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. Michael -- To UNSUBSCRIBE, email to debian-devel-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org Archive: http://lists.debian.org/20110902142352.ga22...@nighthawk.chemicalconnection.dyndns.org
