Chemical Data Python Packages

scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

fpembed

FPembed - Generalized Molecular Fingerprint Embeddings

nistchempy

Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.

ilthermopy

Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.