医疗智能体 EIHealth-创建自由能微扰作业:请求示例

时间：2025-02-12 14:58:15

请求示例

创建自由能微扰作业，作业名称为demo-job，受体文件为project:/dir/file，配体分别为GLY:A:514和UNK1，路径图的中心配体为GLY:A:514，配体对分别为GLY:A:514和DrugBank:UNK1，预平衡步数为5000，平衡步数为50000，时间步长为0.002，lambda的个数为20。

https://{endpoint}/v1/{project_id}/eihealth-projects/{eihealth_project_id}/drug-jobs/fep{  "basic_info" : {    "name" : "demo-job",    "labels" : [ "labelA" ]  },  "receptor" : {    "source" : "PRIVATE",    "url" : "project:/dir/file"  },  "ligands" : [ {    "name" : "GLY:A:514",    "smiles" : "C1CCCCC1",    "index" : 0,    "file" : {      "source" : "RAW",      "format" : "PDB",      "data" : "MODEL1.xxxxxxx.END"    }  }, {    "name" : "UNK1",    "smiles" : "c1ccccc1",    "index" : 0,    "file" : {      "source" : "PRIVATE",      "url" : "project:/dir/file"    }  } ],  "graph" : {    "center_id" : "GLY:A:514",    "pairs" : [ {      "ligand_ids" : [ "GLY:A:514", "DrugBank:UNK1" ]    } ]  },  "params" : {    "num_pre_equilibrium_steps" : 50000,    "num_equilibrium_steps" : 500000,    "timestep_size" : 0.002,    "num_lambda" : 20  }}

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