indigo-utils - 1.2.3-3.1 main

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.
.
This package contains the following utilities:
.
* indigo-depict: Molecule and reaction rendering utility
* indigo-cano: Canonical SMILES generator
* indigo-deco: R-Group deconvolution utility
* chemdiff: Visual comparison of two SDF or SMILES files (needs the JAVA
libraries)