openbabel/openbabel

Health v2 · maintenance only

Adoption not part of the score

1376 stars · 484 forks observed · 2026-08-28

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

Open Babel is an open-source chemical toolbox that reads, writes, converts, searches, and analyzes chemical data across more than 100 molecular file formats. It provides both ready-to-use command-line programs and a GUI, plus a complete C++ programmer's toolkit with bindings for building cheminformatics applications.

Use cases

• convert chemical file formats like SDF, MOL2, PDB, and SMILES
• generate 2D and 3D coordinates from SMILES or InChI strings
• search and filter molecular files using SMARTS substructure patterns
• perform molecular fingerprint similarity searching on large datasets
• calculate molecular properties like TPSA, molecular weight, and forcefield energies
• remove duplicate molecules and sort structures in a multimolecule file
• depict compounds as images with highlighted substructures
• integrate cheminformatics into a C++ or Python application

When to choose

• you need to interconvert between many chemical file formats
• you want a mature, widely cited cheminformatics toolkit with C++ and Python APIs
• you need substructure or similarity searching over molecular datasets
• you work across molecular modeling, materials science, or biochemistry data

When to avoid

• you need a pure-Python cheminformatics stack with pip-installable wheels (consider RDKit)
• you only need simple 2D structure drawing in a web app
• you require a permissive license, since Open Babel is GPL-2.0

Facets

library · maturity stable

parser serialization search-engine cli sdk chemistry bioinformatics developer-tools files windows cpp python cross-platform cli cheminformatics chemical-file-formats smiles inchi smarts molecular-modeling file-conversion c-plus-plus linux macos

Member repositories

For agents

markdown · JSON · MCP: product_card(name="openbabel/openbabel")