deepchem
K-Dense-AI/scientific-agent-skills
DeepChem is a comprehensive Python library designed for applying machine learning to complex fields like chemistry, materials science, and biology. It enables users to perform molecular property prediction (e.g., ADMET, toxicity), train models using specialized graph neural networks (GNNs), and process diverse molecular formats (SMILES, SDF, FASTA). It provides extensive featurization options, making it foundational for drug discovery and computational chemistry research.