[Debichem-devel] Bug#664975: ITP: indigo -- Organic Chemistry Toolkit

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Debichem Team <debichem-devel at 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.