Skill UI

Molfeat is a comprehensive Python library designed for molecular featurization. It converts chemical structures (SMILES/RDKit) into numerical feature vectors, supporting over 100 featurizers like ECFP, MACCS, and deep embeddings (ChemBERTa). It unifies featurization pipelines, making it ideal for QSAR modeling, virtual screening, and integrating into deep learning ML workflows.

TorchDrug is a comprehensive PyTorch-based ML toolbox designed for molecular and protein science. It leverages Graph Neural Networks (GNNs) to tackle complex tasks including molecular property prediction, protein structure modeling, drug-target binding prediction, knowledge graph reasoning, and de novo molecular generation. It provides robust capabilities for accelerating drug discovery research.