kotori-y/metaTarget

Advanced MetaTarget

MetaTarget 1.1

Features

• 使用异步函数实现并发
• 使用装饰器来进行重试
• 更具体的异常捕，利于后期维护

接口监控

SEA	Swiss	PassOnline	Targrt Hunter	Target Net

PPB2 系列

DNN(ECfp4)	NB(ECfp4)	NN(MQN) + NB(ECfp4)	NN(Xfp) + NB(ECfp4)
NN(ECfp4) + NB(ECfp4)	NN(MQN)	NN(Xfp)	NN(ECfp4)

安装

安装依赖

pip install -r requirements.txt

安装metaTarget

python setup.py install

使用

单接口预测

通过调用asyncio运行异步函数

import asyncio
import json

import pandas as pd

from metaTarget import targetNet

if __name__ == "__main__":
    smiles = "FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1CC1"
    jsonRes = asyncio.run(targetNet(smiles))
    # print(jsonRes)  # 结果为JSON字符串，用json和pandas转换成DataFrame
    res = json.loads(jsonRes)
    out = pd.DataFrame(res).T
    print(out)

多接口并发

使用asyncio的gather()实现并发

import asyncio
import json

import pandas as pd

from metaTarget import targetNet, passOnline, targetHunter


async def main(smiles):
    return await asyncio.gather(
        targetNet(smiles),
        passOnline(smiles),
        targetHunter(smiles)
    )

if __name__ == "__main__":
    smiles = "FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1CC1"
    jsonRes = asyncio.run(main(smiles))
    # print(jsonRes)

    res = [json.loads(_) for _ in jsonRes]
    out = [pd.DataFrame(_).T for _ in res]
    # print(out)

注意

请勿在Spyder、Jupyter或其他以IPython为运行环境的IDE中直接运行本程序，否则会抛出以下异常

RuntimeError: asyncio.run() cannot be called from a running event loop.

这是由于它们已经运行在事件循环（event loop）。

Spyder

复制代码在IPython中运行

Jupyter

将asyncio.run()替换成await关键字

jsonRes = await targetNet(smiles)

Attention

The exception would be raised while running directly this code in Spyder, Jupyter or other IDE based on Ipython.

RuntimeError: asyncio.run() cannot be called from a running event loop.

Since IPython is already running an event loop, the asyncio.run()should not be instead.

Spyder

Paste the code block to Ipython to excute.

Jupyter

Use await to instead all asyncio.run()

jsonRes = await targetNet(smiles)