indigo-utils

Organic Chemistry Toolkit Utilities

Description

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)

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