从微笑的分子中产生化学检测信号。
signaturizer的Python项目详细描述
#签名器 从微笑的分子中产生化学检测信号。
#安装
` pip install signaturizer `
#示例 `python from signaturizer import Signaturizer # load the bioactivity space predictor sign = Signaturizer('A1') # prepare a list of SMILES strings smiles = ['C', 'CCC'] # run prediction results = sign.predict(smiles) # or save results as H5 file results = sign.predict(smiles, 'destination.h5') `