Indigo is a universal cheminformatics toolkit for working with molecules and reactions.
It provides an SDK for molecular rendering, canonicalisation, exact and substructure matching, SMARTS searching, fingerprinting, similarity calculations and scaffold analysis. Bindings are available for several programming environments, making Indigo suitable for integration into chemistry applications and automated workflows.
The toolkit supports common molecular and reaction formats including Molfile, Rxnfile, SDF, RDF, CML, SMILES and SMARTS. Recent development has expanded support for macromolecules and BILN, improved InChI and InChIKey generation, and enhanced the accompanying Bingo chemical search technology.
This is free and open source software.
Key Features
- Supports common molecular and reaction formats including Molfile, Rxnfile, SDF, RDF, CML, SMILES and SMARTS.
- Provides molecule and reaction rendering with automatic structure layout.
- Offers exact matching, substructure matching and SMARTS searching.
- Handles tautomers, resonance structures and stereochemical information.
- Generates molecular fingerprints and performs molecular similarity calculations.
- Calculates molecular formulae, molecular weights, InChI, InChIKey and canonical isomeric SMILES.
- Provides R-Group deconvolution, scaffold detection and maximum common substructure analysis.
- Supports BILN and macromolecular structure handling.
- Provides language bindings and APIs for integrating Indigo into other software.
Website: github.com/epam/Indigo
Support:
Developer: EPAM Systems
License: Apache License 2.0
Indigo is written in C++. Learn C++ with our recommended free books and free tutorials.
Related Software
| Cheminformatics Tools | |
|---|---|
| RDKit | Toolkit for molecular analysis, manipulation and machine learning |
| Open Babel | Chemical toolbox for converting, searching and analysing molecular data |
| Indigo | Cheminformatics toolkit for molecular structures, reactions and searching |
| CDK | Java toolkit for cheminformatics, molecular modelling and data analysis |
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