Awesome GitHub RepositoriesSequence Featurization

DeepChem is an open-source Python framework for applying deep learning to molecular, chemical, and biological data, serving as a comprehensive toolkit for drug discovery and materials science. At its core, it provides a featurizer-pipeline abstraction that converts raw molecular data into numerical representations, including graph-based molecular structures, SMILES tokenization vocabularies, and disk-sharded dataset persistence for handling large-scale data that exceeds RAM capacity. The framework distinguishes itself through integrated molecular docking workflows that automate pocket detecti

Boltz is a deep learning molecular modeler and biomolecular structure prediction system. It uses neural network architectures to simulate the physical folding and docking of biomolecules, specifically predicting the three-dimensional shapes of protein and ligand complexes. The project functions as a protein-ligand complex predictor and binding affinity predictor, estimating the strength and probability of molecular interactions between ligands and targets. These capabilities are applied to computer aided drug design, including ligand binding affinity prediction and protein-ligand interaction