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Old 03-21-2012, 10:36 PM
Michael Banck
 
Default Bug#664975: ITP: indigo -- Organic Chemistry Toolkit

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



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