DiffDock: DiffDockLDockingPredictor Lab

{
  "io": {
    "inputs": [
      {
        "name": "protein_path",
        "maps_to": "diffdock_diffdockl_docking_predictor.protein_path"
      },
      {
        "name": "ligand_description",
        "maps_to": "diffdock_diffdockl_docking_predictor.ligand_description"
      },
      {
        "name": "run_options",
        "maps_to": "diffdock_diffdockl_docking_predictor.run_options"
      }
    ],
    "outputs": [
      {
        "name": "pose_summary",
        "maps_to": "diffdock_diffdockl_docking_predictor.pose_summary"
      },
      {
        "name": "confidence_summary",
        "maps_to": "diffdock_diffdockl_docking_predictor.confidence_summary"
      },
      {
        "name": "structure_artifacts",
        "maps_to": "diffdock_diffdockl_docking_predictor.structure_artifacts"
      },
      {
        "name": "run_metadata",
        "maps_to": "diffdock_diffdockl_docking_predictor.run_metadata"
      }
    ]
  },
  "tags": [
    "docking",
    "diffdock",
    "structural-biology",
    "protein-ligand",
    "gpu",
    "cuda"
  ],
  "title": "DiffDock: DiffDockLDockingPredictor Lab",
  "models": [
    {
      "path": "models/core",
      "alias": "diffdock_diffdockl_docking_predictor",
      "parameters": {
        "runtime_mode": "managed",
        "default_run_options": {
          "batch_size": 2,
          "complex_name": "1a0q_custom",
          "inference_steps": 4,
          "save_visualisation": false,
          "samples_per_complex": 2
        },
        "default_protein_path": "data/1a0q/1a0q_protein_processed.pdb",
        "default_ligand_description": "COc(cc1)ccc1C#N"
      }
    },
    {
      "path": "models/visualisation",
      "alias": "visualisation",
      "parameters": {
        "integration_step": 0.01
      }
    }
  ],
  "wiring": [
    {
      "to": [
        "visualisation.diffdock_diffdockl_docking_predictor_pose_summary"
      ],
      "from": "diffdock_diffdockl_docking_predictor.pose_summary"
    },
    {
      "to": [
        "visualisation.diffdock_diffdockl_docking_predictor_confidence_summary"
      ],
      "from": "diffdock_diffdockl_docking_predictor.confidence_summary"
    },
    {
      "to": [
        "visualisation.diffdock_diffdockl_docking_predictor_structure_artifacts"
      ],
      "from": "diffdock_diffdockl_docking_predictor.structure_artifacts"
    },
    {
      "to": [
        "visualisation.diffdock_diffdockl_docking_predictor_run_metadata"
      ],
      "from": "diffdock_diffdockl_docking_predictor.run_metadata"
    }
  ],
  "package": "diffdock-diffdockl-docking-predictor",
  "runtime": {
    "duration": 0.01,
    "settle_steps": 1,
    "initial_inputs": {},
    "communication_step": 0.01
  },
  "version": "1.0.0",
  "description": "Multi-model lab with an embedded visualisation sibling for DiffDock-L 1.1.3 single-complex docking. Ships with the bundled 1a0q receptor and a SMILES ligand so the lab runs out of the box.",
  "schema_version": "2.0"
}