bundle/examples/generate_response.example.json

{
  "job_id": "example_generation_job",
  "preset": "egfr_generator",
  "status": "completed",
  "docking_mode": "top_k",
  "summary": {
    "num_generated": 100,
    "num_valid": 5,
    "num_returned": 5
  },
  "columns": [
    "SMILES",
    "SMILES_state",
    "NLL",
    "valid",
    "canonical_smiles",
    "mw",
    "logp",
    "tpsa",
    "hbd",
    "hba",
    "rot_bonds",
    "qed",
    "sa_score",
    "pred_pAff_mean",
    "docking_score",
    "docking_status",
    "docking_pose_file"
  ],
  "results": [
    {
      "SMILES": "CNCCC(=O)Nc1ccc2nncc(-c3ccc4cncnc4c3)c2c1",
      "SMILES_state": 1,
      "NLL": 5.71,
      "valid": true,
      "canonical_smiles": "CNCCC(=O)Nc1ccc2nncc(-c3ccc4cncnc4c3)c2c1",
      "mw": 358.4050000000001,
      "logp": 2.7880000000000003,
      "tpsa": 92.69,
      "hbd": 2,
      "hba": 6,
      "rot_bonds": 5,
      "qed": 0.5698238625255986,
      "sa_score": 2.52037562103958,
      "pred_pAff_mean": 11.01038932800293,
      "docking_score": -8.86,
      "docking_status": "completed",
      "docking_pose_file": "outputs/docking/ligand_0001/ligand_0001.xml"
    },
    {
      "SMILES": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5cncnc5c4)c3c2)C1",
      "SMILES_state": 1,
      "NLL": 6.86,
      "valid": true,
      "canonical_smiles": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5cncnc5c4)c3c2)C1",
      "mw": 413.4850000000002,
      "logp": 2.7735000000000003,
      "tpsa": 87.14,
      "hbd": 1,
      "hba": 7,
      "rot_bonds": 5,
      "qed": 0.5382597382382679,
      "sa_score": 2.7266538303986785,
      "pred_pAff_mean": 10.975865364074709,
      "docking_score": -8.93,
      "docking_status": "completed",
      "docking_pose_file": "outputs/docking/ligand_0002/ligand_0002.xml"
    },
    {
      "SMILES": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5c(Nc6ccc7cncnc7c6)ncnc5c4)c3c2)CC1",
      "SMILES_state": 1,
      "NLL": 12.81,
      "valid": true,
      "canonical_smiles": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5c(Nc6ccc7cncnc7c6)ncnc5c4)c3c2)CC1",
      "mw": 570.6610000000001,
      "logp": 4.502800000000002,
      "tpsa": 124.95,
      "hbd": 2,
      "hba": 10,
      "rot_bonds": 7,
      "qed": 0.2833630346138082,
      "sa_score": 2.9094321238244607,
      "pred_pAff_mean": 10.92349624633789,
      "docking_score": -11.13,
      "docking_status": "completed",
      "docking_pose_file": "outputs/docking/ligand_0003/ligand_0003.xml"
    },
    {
      "SMILES": "CN1CCCN(CCC(=O)Nc2ccc3nncc(-c4ccc5cncnc5c4)c3c2)C1",
      "SMILES_state": 1,
      "NLL": 5.03,
      "valid": true,
      "canonical_smiles": "CN1CCCN(CCC(=O)Nc2ccc3nncc(-c4ccc5cncnc5c4)c3c2)C1",
      "mw": 427.5120000000002,
      "logp": 3.1636000000000006,
      "tpsa": 87.14,
      "hbd": 1,
      "hba": 7,
      "rot_bonds": 5,
      "qed": 0.5234216428527144,
      "sa_score": 2.7645745083533857,
      "pred_pAff_mean": 10.726749420166016,
      "docking_score": null,
      "docking_status": "not_run",
      "docking_pose_file": null
    },
    {
      "SMILES": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5ncncc5c4)c3c2)CC1",
      "SMILES_state": 1,
      "NLL": 6.0,
      "valid": true,
      "canonical_smiles": "CN1CCN(CCC(=O)Nc2ccc3nncc(-c4ccc5ncncc5c4)c3c2)CC1",
      "mw": 427.5120000000002,
      "logp": 2.8160000000000007,
      "tpsa": 87.14,
      "hbd": 1,
      "hba": 7,
      "rot_bonds": 5,
      "qed": 0.5240018720180243,
      "sa_score": 2.5455327734925,
      "pred_pAff_mean": 10.25698947906494,
      "docking_score": null,
      "docking_status": "not_run",
      "docking_pose_file": null
    }
  ],
  "warnings": [
    "Outputs are computational predictions only.",
    "Docking was run only for a top-k subset."
  ]
}