NVIDIA BioNeMo Agent Toolkit

Use Boltz2 NIM for biomolecular structure prediction and binding affinity. Invoke for Boltz2, protein structures, protein-ligand/DNA/RNA complexes, SMILES or CCD ligands, pIC50/IC50 affinity scoring, mmCIF output, hosted NVIDIA API calls, or local Docker deployment.

End-to-end Proteina-Complexa design pipeline driver. Reach for this skill whenever the user wants to "design a binder", "design binders for X", "run complexa design", "de novo binder", "PDL1 binder", "TrkA binder", "design proteins for target", "protein binder design", "ligand binder", "design a small-molecule binder", "ATP-binding protein", "AME motif scaffolding", "scaffold a motif near a ligand", "motif + ligand design", "enzyme scaffolding", "flow matching protein design", "beam-search binder", "FK steering", "MCTS protein design", "refold with AF2", "refold with RF3", "refold with ESMFold", or wants success rates, interface pAE, scRMSD, or FoldSeek diversity from a single command. This is the scientific anchor of the skill set: it drives `complexa design <pipeline>` from target picking to manifest emission and tells the user how many designs passed.

Standalone evaluation of an existing PDB directory with Proteina-Complexa. Use this skill whenever the user wants to "evaluate PDB files", "re-fold these designs", "compute interface pAE", "compute i_pLDDT for a folder", "run AF2 / RF3 / ESMFold on my designs", "score binder candidates", "designability of this folder", "scRMSD for designs", "motif RMSD for these PDBs", "complexa analysis", "complexa evaluate from a PDB directory", "evaluate from pdb dir", or score third-party outputs (BindCraft, AlphaProteo, RFdiffusion, hand-curated decoys). It picks the correct `evaluate_*.yaml` config, wires `++dataset.pdb_dir` and the folding backend, runs `complexa analysis` (the evaluate → analyze chain), parses the result CSV, reports pass-rates against the right `result_type` thresholds, and emits a replayable `eval_manifest.json`. Reach for this skill before hand-rolling refolding scripts.

First-time setup, environment configuration, and model-weight installation for Proteina-Complexa. Reach for this skill whenever the user says "set up complexa", "install complexa", "configure my .env", "first-time setup", "what models do I have installed", "what's in my .env", "download model weights", "download Complexa / AF2 / RF3 / ProteinMPNN / LigandMPNN / ESM2 / ESMFold checkpoints", "preflight my GPU", "verify environment", "complexa init", "complexa download", "complexa download --status", "complexa validate env", or any time a fresh checkout needs to be made runnable. This is the first skill to run on a new clone — it drives `complexa init`, `complexa download`, and `complexa validate env` end-to-end, edits the required `.env` keys, picks the right runtime (UV vs Docker), and emits a replayable setup artifact.

Generate and analyze DNA sequences using NVIDIA's Evo 2 BioNeMo NIM microservice. Use for Evo2/Evo 2, DNA generation, genomic sequence generation, hosted generation, local Docker deployment, local forward passes, layer outputs, logits, sampled probabilities, and BioNeMo NIM workflows.