Package: wnpp Severity: wishlist Owner: Debichem Team <debichem-de...@lists.alioth.debian.org>
* Package name : indigo Version : 1.0.0 Upstream Author : GGA Software Services LLC * URL : http://ggasoftware.com/opensource/indigo * License : GPLv3 Programming Lang: C++, Java, Python Description : Organic Chemistry Toolkit Indigo is a C++ based organic chemistry and cheminformatics software environment. Features Include: . * Molecule and reaction rendering including SVG support * Automatic layout for SMILES-represented molecules and reactions * Canonical (isomeric) SMILES computation. * Exact matching, substructure matching, SMARTS matching. * Matching of tautomers and resonance structures. * Molecule fingerprinting, molecule similarity computation. * Fast enumeration of SSSR rings, subtrees, and edge sugraphs. * Molecular weight, molecular formula computation. * R-Group deconvolution and scaffold detection. * Computation of the exact maximum common substructure for an arbitrary amount of input structures * Combinatorial chemistry * Plugin support in the API . File formats Indigo support include MDL Mol, SDF, RDF, CML, SMILES and SMARTS. -- To UNSUBSCRIBE, email to debian-bugs-dist-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
