A self-hosted alternative to ChemAxon toolkits. It provides a high-level API built on RDKit for molecular cleaning, standardization, and parallel processing.
Tech Stack
PythonChemistry & Materials
Why datamol?
• Native parallel processing
• Seamless RDKit integration
• Simplified API for complex tasks
Limitations
• Python overhead
• RDKit dependency
• Limited 3D features
2/24/2026
Last Update
61
Forks
15
Issues
Apache-2.0
License
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