医疗智能体 EIHEALTH-创建分子生成作业:请求示例

时间：2024-07-13 09:27:44

医疗智能体 EIHEALTH

请求示例

创建分子生成作业，输入方式为分子表达式，作业名称为demo-job，分子文件为project:/dir/file，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/generation 
 
{ 
  "basic_info" : { 
    "name" : "demo-job", 
    "labels" : [ "labelA" ] 
  }, 
  "molecule_file" : { 
    "source" : "PRIVATE", 
    "url" : "project:/dir/file" 
  }, 
  "num_trials" : 500, 
  "binding_sites" : [ { 
    "name" : "binding_name", 
    "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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