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", 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.
Use this skill whenever the user wants to run a parameter sweep over a Proteina-Complexa design pipeline — cartesian-product hyperparameter scans, Pareto search over generation/reward/evaluation knobs, or any "compare configurations" workflow. Trigger phrases include "sweep beam width", "sweep nsteps", "hyperparameter sweep", "parameter scan", "scan beam_width and temperature", "compare configurations", "find the best generation params", "what's the optimal nsteps", "Pareto search for binder quality vs wall-clock", "complexa sweep", "tune Complexa", "ablate the reward weights", "configs/sweeps", "--sweeper", "run beam_width.yaml". This is the only skill that owns sweeper YAML authoring, cartesian-product expansion, and per-config result ranking.
Use this skill whenever the user wants to add, register, edit, list, show, or validate a Proteina-Complexa design target for any pipeline — protein binder (default), ligand binder, or AME / enzyme scaffolding. Triggers include "add a target", "define a new target for binder design", "register a hotspot", "set up a PDL1 binder target", "ligand binder pocket", "SMILES target", "AME task", "enzyme motif", "M0024_1nzy", "complexa target add", "complexa target show", "configure target X", "what targets are available", "where do hotspots live", "what does target_input mean", "chain-spec syntax", "binder length range", or any question about `configs/targets/{,ligand_}targets_dict.yaml` and `configs/design_tasks/ame_dict_v2.yaml`. Also covers `complexa validate target`. This is the only skill that touches the three targets dict files.