molfeat

SUMMARY

What it does

This Agent Skill provides molecular featurization for machine learning, supporting over 100 featurizers including ECFP, MACCS, molecular descriptors, and pretrained models such as ChemBERTa. It converts SMILES strings or RDKit molecules into numerical representations for tasks like QSAR modeling, virtual screening, similarity searching, and deep learning. The skill includes installation instructions, usage examples, and references for choosing featurizers and API details. It requires Python 3.9-3.10 and dependencies like datamol and PyTorch.