医疗智能体 EIHEALTH-创建分子优化作业:请求示例

时间：2024-12-13 16:14:12

医疗智能体 EIHEALTH

请求示例

创建分子优化作业，作业名称为demo-job，分子SMILES表达式为string，靶点设置的受体文件为project:/test.pdb，口袋中心位置为[0,0,0]，口袋尺寸大小为[500,500,500]，设置弱约束为eye_corrosion，类型为布尔值，值为true，设置强约束为sascore，类型为range，值为[0,1]。

https://{endpoint}/v1/{project_id}/eihealth-projects/{eihealth_project_id}/drug-jobs/optimization

{
  "basic_info" : {
    "name" : "demo-job",
    "labels" : [ "labelA" ]
  },
  "smiles" : "string",
  "num_trials" : 500,
  "binding_sites" : [{
    "name" : "target1",
    "receptor" : {
      "source" : "PRIVATE",
      "url" : "project:/test.pdb"
    },
    "bounding_box" : {
      "center" : [ 0, 0, 0 ],
      "size" : [ 500, 500, 500 ]
    },
    "remove_ion" : false,
    "remove_water" : false,
    "remove_ligand" : false
  }],
  "weak_constraints" : [ {
    "name" : "eye_corrosion",
    "type" : "bool",
    "bool" : true
  } ],
  "strong_constraints" : [ {
    "name" : "sascore",
    "type" : "range",
    "range" : [ 0, 1 ]
  } ]
}

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