datamol
K-Dense-AI/scientific-agent-skills
Datamol is a lightweight, Pythonic wrapper over RDKit, simplifying complex molecular operations. It provides robust features for structure standardization, calculating molecular descriptors (like MW, LogP), generating fingerprints, analyzing 3D conformers, and handling multi-format I/O (SMILES, SDF, JSON). Ideal for computational chemistry, drug discovery, and large-scale cheminformatics data processing, with built-in parallelization and cloud storage support.