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Runtime error
File size: 3,674 Bytes
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"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."
]
} |