更新时间:2023-05-15 GMT+08:00
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ADMET属性预测接口

功能介绍

计算小分子的物化性质,包括吸收(adsorption)、分布(distribution)、代谢(metabolism)、清除(excretion)与毒性(toxicity)。

URI

POST /v1/{project_id}/admet

表1 路径参数

参数

是否必选

参数类型

描述

project_id

String

华为云项目ID,您可以从获取项目ID中获取。

最小长度:1

最大长度:128

请求参数

表2 请求Header参数

参数

是否必选

参数类型

描述

X-Auth-Token

String

用户Token。 Token认证就是在调用API的时候将Token加到请求消息头,从而通过身份认证,获得操作API的权限,获取Token接口响应消息头中X-Subject-Token的值即为Token。

表3 请求Body参数

参数

是否必选

参数类型

描述

smiles

String

分子SMILES表达式

最小长度:1

最大长度:200

响应参数

请求示例

https://eihealth-api.cn-east-3.myhuaweicloud.com/v1/{project_id}/admet

{
  "smiles" : "CCCCCC"
}

响应示例

状态码: 200

ADMET成功响应

{   "ab": "base",   "acute_toxicity_rule": 0,   "alarm_nmr_rule": 0,   "ames": 0.000004555075065582059,   "aquatic_toxicity_rule": 0,   "bace": 0.7276865839958191,   "bbb_penetration": 0.7105281352996826,   "bbbp": 0.8388334512710571,   "bms_rule": 0,   "caco_2_permeability": 1.6074275970458984,   "carcinogencity": 0.6126266121864319,   "check_alphascreen_gst_fhs": 0,   "chelator_rule": 0,   "cl": 1.489494800567627,   "cl_std": 3.0314340591430664,   "dense": 0.668,   "dili": 0.9996542930603027,   "esol": -2.342970371246338,   "esol_std": 2.670086622238159,   "f20": 0.9999995231628418,   "f30": 0.9999735355377197,   "faf_drugs4_rule": 0,   "fdamdd": 0.5130584836006165,   "freesol_std": 4.852236270904541,   "fsp3": 1,   "fu": 0.7917574644088745,   "fu_std": 1.7218350172042847,   "genotoxic_carcinogenicity_rule": 0,   "golden_triangle_rule": false,   "gsk_rule": true,   "h-ht": 0.27191320061683655,   "herg_blockers": 0.00007402851042570546,   "hia": 0.8719885349273682,   "hiv": 0.005348484497517347,   "igc50_std": 1.7592569589614868,   "logs": -2.6434288024902344,   "logs_std": 0.3384721577167511,   "maxring": 0,   "mdck": -0.00004775416891789064,   "mr": 11.348000000000003,   "mw": 30.07,   "npscore": 0.025,   "pfizer_rule": false,   "pgp_inhibitor": 1.4114744040227833e-8,   "pgp_substrate": 0.9981564879417419,   "pka": 10.02965259552002,   "pka_std": 1.854716420173645,   "ppb": 0.27514201402664185,   "ppb_std": 1.5638395547866821,   "qedmean": 0.373,   "sascore": 2.748,   "scscore": 1.4448203850917012,   "skin_sensitization": 0.4587304890155792,   "skin_sensitization_rule": 0,   "sr_are": 0.004388807807117701,   "sr_atad5": 0.000014169700079946779,   "sr_hse": 0.0010032267309725285,   "sr_mmp": 0.015672488138079643,   "sr_p53": 0.000005944234089838574,   "surechembl_rule": "0,",   "t12": 0.6137365102767944,   "tpsa": 0,   "vd": 0.6327598690986633,   "vd_std": 1.8924747705459595,   "veber_rule": true,   "vol": 45 }

状态码

状态码

描述

200

ADMET成功响应

错误码

请参见错误码

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