ligandmpnn
Redesign binding pockets around ligands, metals, or nucleic acids from a backbone. Get threaded PDBs directly.
What does this skill do?
Inverse-fold a backbone with ligand, nucleic-acid, and metal context using LigandMPNN (Dauparas et al. 2023, github.com/dauparas/LigandMPNN). Reach for this skill to redesign the residues lining a binding pocket around a bound small molecule or cofactor, to design metal-coordinating sites where the geometry must be respected, or to get threaded designed-sequence PDBs out of any MPNN run.
Why is it worth installing?
Unlike protein-only baselines, it natively handles ligand, nucleic acid, and metal contexts, outputting ready-to-use PDBs.
How do you install it?
git clone --depth 1 https://github.com/aipoch/open-science.git Then point your agent at the skill directory.
Where does it come from?
Repository: aipoch/open-science 2051 stars on GitHub at the time of listing. The repository ships 1 skills in total. Homepage: https://www.aipoch.com
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