deepchem
K-Dense-AI/scientific-agent-skills
DeepChem is a comprehensive Python library designed for applying machine learning to chemical, biological, and materials science datasets. It enables molecular property prediction (e.g., ADMET, toxicity), drug discovery, and materials design. The skill supports diverse featurization methods (fingerprints, descriptors, graph representations), handling various data formats like SMILES and SDF, and implementing advanced GNN models for complex scientific research.