RDKit · Protein structure and design

Predicts how small molecules bind to a protein with DiffDock, covering batch docking, pose ranking by confidence and checks on the results; not for binding affinity.

K-Dense-AI/scientific-agent-skills

Design and run computational protein and ligand workflows on a GPU: binder and enzyme design, de novo backbone generation, inverse folding and sequence redesign, structure prediction, protein-ligand…

locbp-uzh/biopipelines

Protein language models (ESM3, ESM C) for sequence generation, structure prediction, inverse folding, and embeddings.

jaechang-hits/SciAgent-Skills