Description:
Open-source chemoinformatics library
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Type: Formula
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Tracked Since: Dec 16, 2025
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Links:
Homepage |
formulae.brew.sh
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Category: Other
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Tags:
chemistry
chemoinformatics
science
machine-learning
drug-discovery
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Install:
brew install rdkit
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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.
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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
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Use Cases:
- Drug discovery and virtual screening pipelines
- Chemical database curation and analysis
- Quantitative Structure-Activity Relationship (QSAR) modeling
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Alternatives:
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Open Babel
– Open Babel focuses on file format conversion, while RDKit offers more advanced chemoinformatics and ML capabilities.
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ChemAxon
– ChemAxon is a commercial suite with broader enterprise support, whereas RDKit is a free, open-source alternative.
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