Indigo: universal cheminformatics API

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).