epam/Indigo

Indigo is a universal cheminformatics toolkit that provides a library for molecular structure analysis and manipulation, along with specialized tools for chemistry workflows.

The toolkit addresses the need to work with chemical structures programmatically and visually across different platforms and databases. Indigo offers a core cheminformatics library written in C++ that handles molecular parsing, rendering, and analysis. It includes Bingo, a chemistry search engine that integrates with Oracle, Microsoft SQL Server, and PostgreSQL databases, as well as Bingo-Elastic for searching chemical structures in Elasticsearch. The library exposes its functionality through bindings for .NET, Java, Python, R, and WebAssembly, allowing developers to integrate cheminformatics capabilities into applications regardless of their technology stack.

Indigo suits projects requiring chemical structure handling, visualization, or database searching. The toolkit is particularly valuable for drug discovery workflows, combinatorial chemistry applications, and systems that need to compare or analyze molecular data. It includes specialized utilities such as Legio for combinatorial chemistry design, ChemDiff for visual comparison of molecular files, indigo-depict for rendering molecules and reactions, indigo-cano for generating canonical SMILES notation, and indigo-deco for R-group deconvolution. The multi-language binding support makes it accessible whether your project is built in Python, Java, .NET, or runs in the browser via WebAssembly.

The project maintains a modular structure with separate CMake configurations for each component, allowing independent or integrated builds. Development can occur directly on a machine or within a provided Docker dev container for VSCode, with the latter offering a containerized environment that simplifies setup across different operating systems. The codebase requires C++14 support and targets multiple platforms through its diverse binding ecosystem.