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Indigo: universal cheminformatics API
Journal of Cheminformatics volume 3, Article number: P4 (2011)
Indigo is a universal portable open-source library which allows developers and chemists to solve various cheminformatics tasks. The library has grown out from a collection of more specific tools we have developed during the past years. Proper wrappers for popular programming languages are provided, as well as some command-line and GUI tools useful for scientists. All software is available under the terms of the GPL license.
The core of Indigo is a C++ cheminformatics library, which has been developed with two things in mind: performance and important chemical features. Plain C wrapper is provided for the core library, and other wrappers are built around it for Python, Java, and C# languages (support of Ruby is coming soon). The main chemical features of Indigo are:
• Support of popular chemistry formats: Molfiles/Rxnfiles v2000 and v3000, SDF, RDF, SMILES, SMARTS, SMIRKS
• Tehrahedral and cis-trans stereochemistry support
• Molecule and reaction rendering to PNG, SVG, PDF files
• Molecule and reaction layout (depiction)
• Aromatization and kekulization
• Canonical (isomeric) SMILES computation
• Exact and substructure matching for molecule and reactions, SMARTS and SMIRKS
• matching, highlighting support
• Matching or tautomers and resonance structures
• Molecule and reaction fingerprinting, similarity computation
• Molecular weight, molecular formula computation
• Maximum Common Substructure (MCS) computation
• R-Group deconvolution and scaffold detection
• Combinatorial chemistry
The pre-compiled static and dynamic binaries of the Indigo library are available, as well as binaries of command-line utilities and GUI tools. The library allows multi-threaded use. All binaries are provided for Windows, Linux and Mac OS X, both 32-bit and 64-bit Intel architectures.
The site of Indigo is http://scitouch.net/indigo (to be opened in August 2010).
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Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Pavlov, D., Rybalkin, M., Karulin, B. et al. Indigo: universal cheminformatics API. J Cheminform 3 (Suppl 1), P4 (2011). https://doi.org/10.1186/1758-2946-3-S1-P4
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