AutoDock Vina: VinaDockingPredictor Lab

{
  "io": {
    "inputs": [
      {
        "name": "receptor_pdbqt_path",
        "maps_to": "vina_autodock_vina_docking_predictor.receptor_pdbqt_path"
      },
      {
        "name": "ligand_pdbqt_path",
        "maps_to": "vina_autodock_vina_docking_predictor.ligand_pdbqt_path"
      },
      {
        "name": "run_options",
        "maps_to": "vina_autodock_vina_docking_predictor.run_options"
      }
    ],
    "outputs": [
      {
        "name": "pose_summary",
        "maps_to": "vina_autodock_vina_docking_predictor.pose_summary"
      },
      {
        "name": "docking_summary",
        "maps_to": "vina_autodock_vina_docking_predictor.docking_summary"
      },
      {
        "name": "structure_artifacts",
        "maps_to": "vina_autodock_vina_docking_predictor.structure_artifacts"
      },
      {
        "name": "run_metadata",
        "maps_to": "vina_autodock_vina_docking_predictor.run_metadata"
      }
    ]
  },
  "tags": [
    "docking",
    "vina",
    "autodock-vina",
    "structural-biology",
    "protein-ligand",
    "gpu"
  ],
  "title": "AutoDock Vina: VinaDockingPredictor Lab",
  "models": [
    {
      "path": "models/core",
      "alias": "vina_autodock_vina_docking_predictor",
      "parameters": {
        "runtime_mode": "managed",
        "default_run_options": {
          "cpu": 0,
          "n_poses": 9,
          "scoring": "vina",
          "box_size": [
            20,
            20,
            20
          ],
          "box_center": [
            15.19,
            53.903,
            16.917
          ],
          "energy_range": 3,
          "exhaustiveness": 32
        },
        "default_ligand_pdbqt_path": "data/1iep/1iep_ligand.pdbqt",
        "default_receptor_pdbqt_path": "data/1iep/1iep_receptor.pdbqt"
      }
    },
    {
      "path": "models/visualisation",
      "alias": "visualisation",
      "parameters": {
        "integration_step": 0.01
      }
    }
  ],
  "wiring": [
    {
      "to": [
        "visualisation.vina_autodock_vina_docking_predictor_pose_summary"
      ],
      "from": "vina_autodock_vina_docking_predictor.pose_summary"
    },
    {
      "to": [
        "visualisation.vina_autodock_vina_docking_predictor_docking_summary"
      ],
      "from": "vina_autodock_vina_docking_predictor.docking_summary"
    },
    {
      "to": [
        "visualisation.vina_autodock_vina_docking_predictor_structure_artifacts"
      ],
      "from": "vina_autodock_vina_docking_predictor.structure_artifacts"
    },
    {
      "to": [
        "visualisation.vina_autodock_vina_docking_predictor_run_metadata"
      ],
      "from": "vina_autodock_vina_docking_predictor.run_metadata"
    }
  ],
  "package": "vina-autodock-vina-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 AutoDock Vina 1.2.7. Ships with the bundled 1iep receptor/ligand PDBQT pair so the lab runs out of the box.",
  "schema_version": "2.0"
}