rdkit ☆
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Description:
Open-source chemoinformatics library
Type: Formula  |  Tracked Since: Dec 16, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: chemistry chemoinformatics science machine-learning drug-discovery
Install: brew install rdkit
About:
RDKit is a collection of open-source chemical informatics and machine learning software. It provides tools for processing and analyzing chemical data, including 2D and 3D molecular visualization, fingerprinting, and pharmacophore perception. The library is widely used in drug discovery and chemical research for its robust C++ core and Python bindings.
Key Features:
  • Comprehensive 2D/3D molecular visualization and processing
  • Chemical fingerprinting and similarity searching
  • Machine learning integration for QSAR modeling
  • Support for standard file formats like SMILES, SDF, and PDB
Use Cases:
  • Drug discovery and virtual screening pipelines
  • Chemical database curation and analysis
  • Quantitative Structure-Activity Relationship (QSAR) modeling
Alternatives:
  • Open Babel – Open Babel focuses on file format conversion, while RDKit offers more advanced chemoinformatics and ML capabilities.
  • ChemAxon – ChemAxon is a commercial suite with broader enterprise support, whereas RDKit is a free, open-source alternative.
Version History
Detected Version Rev Change Commit
Jan 31, 2026 4:20pm 0 REVISION_ONLY 93719952
Jan 21, 2026 3:41am 1 REVISION_ONLY e133b548
Dec 16, 2025 3:44pm 0 VERSION_BUMP 43fef92b
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Jan 16, 2023 8:05pm 0 VERSION_BUMP 4986b8c3
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Jan 9, 2023 8:40pm 1 VERSION_BUMP 9e656544
Jan 9, 2023 8:40pm 1 VERSION_BUMP a8c6802b
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