epam-indigo

What it is and what it does

Indigo is a cheminformatics library maintained by EPAM Systems that provides Python access to molecular structure manipulation, rendering, and analysis tools. It wraps compiled C/C++ core algorithms and is distributed as platform-specific wheels for macOS, Linux, and Windows. The library handles chemical structure formats (SMILES, SDF), molecule rendering, canonical SMILES generation, and R-group deconvolution. It has no Python runtime dependencies, meaning installation is self-contained once the appropriate binary wheel is available for your platform.

The package targets developers and researchers working with chemical data, offering a lower-level API for integrating chemistry operations into Python applications. It is part of a larger EPAM Indigo ecosystem that includes database search engines (Bingo for Oracle/SQL Server/PostgreSQL, Bingo-Elastic for Elasticsearch) and standalone utilities, but the PyPI package itself focuses on the core library bindings.

Use it for:

• Parse and manipulate molecular structures from SMILES or SDF files in cheminformatics workflows
• Generate canonical SMILES representations for chemical structure normalization and deduplication
• Render molecule and reaction structures to images for visualization or reporting
• Perform R-group deconvolution to analyze combinatorial chemistry libraries
• Integrate chemistry data processing into Python applications without external database dependencies

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

Indigo is a universal cheminformatics library that provides Python bindings for molecular structure handling, rendering, and chemistry search operations across multiple platforms.

Yes, if you need a self-contained cheminformatics library for Python. The package is actively maintained, has no known vulnerabilities, uses a permissive license, and supports current Python versions. Install friction is moderate due to platform-specific wheels, but this is typical for compiled chemistry libraries. Verify that your platform (OS and architecture) is among the six supported wheel variants before installing.

Install

epam-indigo on PyPI

pip install epam-indigo

uv add epam-indigo

poetry add epam-indigo

Installing epam-indigo

Before you install

Medium install friction due to platform-specific wheel distributions (macOS arm64/x86_64, Linux x86_64/aarch64, Windows 32/64-bit). Package is actively maintained with recent releases and no known vulnerabilities.

License in practice

Licensed under Apache License 2.0 (permissive), allowing commercial and private use with minimal restrictions beyond attribution and liability disclaimers.

Quickstart

pip install epam-indigo

import indigo

indigo_instance = indigo.Indigo()
mol = indigo_instance.loadMolecule('c1ccccc1')
print(mol.smiles())

Requires Python 3.6 or later; platform-specific binary wheels mean installation may fail on unsupported architectures or operating systems.

Verify before relying

• Whether the package includes command-line tools (indigo-depict, indigo-cano, indigo-deco) in the PyPI wheel or only the library API
• Performance characteristics and typical use-case scale (e.g., molecule count, structure complexity limits)
• Whether Bingo or Bingo-Elastic database integration is available through this PyPI package or requires separate installation

Package facts

Evidence: epam_indigo-1.45.0-py3-none-macosx_11_0_arm64.whl; epam_indigo-1.45.0-py3-none-macosx_11_0_x86_64.whl; epam_indigo-1.45.0-py3-none-manylinux1_x86_64.whl; epam_indigo-1.45.0-py3-none-manylinux2014_aarch64.whl; epam_indigo-1.45.0-py3-none-win32.whl; epam_indigo-1.45.0-py3-none-win_amd64.whl

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