gdock-wasm

WebAssembly bindings for gdock, a genetic-algorithm–based protein–protein docking engine.

Runs entirely in the browser — no server required.

Exposed API

score_structures(receptor_pdb, ligand_pdb, w_vdw, w_elec, w_desolv)

Scores a receptor–ligand complex and returns { vdw, elec, desolv, total }.

run_docking(receptor_pdb, ligand_pdb, restraint_pairs_json, max_generations?, seed?)

Runs a full docking GA and returns:

{
  "generationsRun": 100,
  "clusteredPoses": [{ "rank": 1, "fitness": -42.0, "vdw": ..., "ligandPdb": "..." }],
  "rankedPoses":    [{ "rank": 1, "fitness": -42.0, "vdw": ..., "ligandPdb": "..." }]
}

restraint_pairs_json is a JSON array of [receptorResnum, ligandResnum] pairs, e.g. "[[10,5],[22,8]]". Pass "[]" for unrestrained docking.

Build

# Install wasm-pack if needed
cargo install wasm-pack

# Build for web
wasm-pack build --target web

Output lands in pkg/.

Usage (JavaScript/TypeScript)

import init, { run_docking, score_structures } from "./pkg/gdock_wasm.js";

await init();

const result = await run_docking(receptorPdb, ligandPdb, "[]");
console.log(result.clusteredPoses[0].ligandPdb);

Links

• Homepage: https://gdock.org
• Core library: gdock on crates.io
• Source: github.com/haddocking/gdock-wasm

License

0BSD