evaluate molecule properties
Project description
概述
预测分子属性,包含DILI
等。
安装与卸载
pip install moleva
pip uninstall moleva
使用介绍
from moleva import MolEva
model_dir = "/path/to/moleva/models"
eva = MolEva(model_dir)
smiles = ["CC1=NN2CC(NCC(=O)NCC3=CC=CO3)CCC2=N1"]
scores = eva.dili(smiles)
model_dir
说明
模型目录,文件列表如下,注意需要包含LICENSE
文件
.
├── dili
│ ├── config.iip
│ ├── model_0.iip
│ ├── model_1.iip
│ ├── model_2.iip
│ ├── model_3.iip
│ ├── model_4.iip
│ ├── model_5.iip
│ ├── model_6.iip
│ ├── model_7.iip
│ ├── model_8.iip
│ └── model_9.iip
├── fpscores.pkl.gz
├── LICENSE
└── mol2vec_model_300dim.pkl
scores
说明
预测结果,按照输入smiles
的顺序,返回每个分子的DILI
性质。
如果某个分子无效
,则对应位置返回None
。(具体情况请参考下面的测试用例)
测试代码
from moleva import MolEva
model_dir = "/path/to/moleva/models"
smiles = '''
COC(=O)C1=CC(NC(=O)CN2CCOCC2)=CC=C1N1CCC(C2=CC=CC=C2)CC1
CC(C)C1=CC=C(NC(=O)C2CCCN(S(=O)(=O)C3=CN(C)C=N3)C2)C=C1
YYDS
CC1=NN2CC(NCC(=O)NCC3=CC=CO3)CCC2=N1
COC1=CC=C(NC(=O)CN2N=CC3=C4C=CC=CC4=NC3=C2O)C=C1
CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC=CC=C34)C=C2)=NO1
'''
smiles = map(lambda x: x.strip(), smiles.split())
smiles = filter(lambda x: x, smiles)
smiles = list(smiles)
eva = MolEva(model_dir)
scores = eva.dili(smiles)
for smi, score in zip(smiles, scores):
print(f"score: {score}, smiles: {smi}")
- 运行结果
score: 0.5689959526062012, smiles: COC(=O)C1=CC(NC(=O)CN2CCOCC2)=CC=C1N1CCC(C2=CC=CC=C2)CC1
score: 0.4833740293979645, smiles: CC(C)C1=CC=C(NC(=O)C2CCCN(S(=O)(=O)C3=CN(C)C=N3)C2)C=C1
score: None, smiles: YYDS
score: 0.4385642111301422, smiles: CC1=NN2CC(NCC(=O)NCC3=CC=CO3)CCC2=N1
score: 0.5384153127670288, smiles: COC1=CC=C(NC(=O)CN2N=CC3=C4C=CC=CC4=NC3=C2O)C=C1
score: 0.7214223146438599, smiles: CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC=CC=C34)C=C2)=NO1
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