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Datamol is a lightweight abstraction layer over RDKit designed to make molecular operations more accessible and efficient for researchers and developers. It provides a simplified interface for common drug discovery tasks such as structure standardization, descriptor calculation, fingerprinting, and 3D conformer generation. By offering sensible defaults and built-in parallelization, Datamol streamlines the preparation of chemical datasets for machine learning and complex SAR analysis while maintaining full compatibility with native RDKit objects.
