医疗智能体 EIHEALTH-创建靶点优化作业:请求示例

时间：2024-07-13 09:27:44

医疗智能体 EIHEALTH

请求示例

创建靶点优化作业，作业名称为demo-job，受体文件为project:/dir/file，配体文件为project:/dir/file，时间步长为2fs，温度为300k，能量最小化步数为10000，nvt为200ps，npt为500ps，平衡步骤模拟时长为50ns。

https://{endpoint}/v1/{project_id}/eihealth-projects/{eihealth_project_id}/drug-jobs/target-optimization 
 
{ 
  "basic_info" : { 
    "name" : "demo-job", 
    "labels" : [ "labelA" ] 
  }, 
  "receptor" : { 
    "file" : { 
      "source" : "PRIVATE", 
      "url" : "project:/dir/file" 
    }, 
    "balanced_charge" : true, 
    "water_model" : "tip3p", 
    "force_field" : "amber99sb", 
    "ion_type" : "NaCl", 
    "ion_concentration" : 0.15 
  }, 
  "ligand" : { 
    "file" : { 
      "source" : "PRIVATE", 
      "url" : "project:/dir/file" 
    }, 
    "force_field" : "gaff" 
  }, 
  "md_params" : { 
    "timestep_size" : 2, 
    "temperature" : 300, 
    "step_params" : { 
      "energy_minimization_steps" : 10000, 
      "nvt" : 200, 
      "npt" : 500, 
      "simulation_time" : 50 
    } 
  } 
}

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