我有一份名为Phenolics 的化学名称列表
Phenolics
0 Dihydroquercetin 7,30-dimethyl ether
1 Artelin
2 Esculin 7- methylether (methylesculin)
3 Esculin
4 Scopoletin (7- hydroxy-6- methoxycoumarin)
5 Axillarin
6 Esculetin
7 Isoscopoletin
8 6-Beta-D-glucosyl-7- methoxycoumarin
9 5,40Dihydroxy- 3,6,7,30- tetramethoxyflavone
10 Apigenin
11 Luteolin-7-O- glucoside
12 Magnoloside
13 Penduletin
14 Quercetagetin
15 Quercetagetin-3,6,7- trimethyl ether
16 Quercetin
17 Quercetin 7,30- dimethyl ether (Rhamnazine)
18 Scoparone
19 Skimmin
20 Umbelliferone
21 Apigenin 40-methyl ether
我想在chemspipy上进行搜索,以获得这些化学名称的典型微笑。我试过
for result in cs.search(Phenolics):
print(result.smiles)
但它不起作用,我没有得到任何结果。
我无法测试它,因为我没有API密钥,但这应该搜索名称并给你一个关于它的结果。如何从结果中获得规范的SMILES是我无法回答的另一个问题:
from chemspipy import ChemSpider
cs = ChemSpider('<YOUR-API-KEY>')
Phenolics = ['Artelin', 'Esculin', 'Axillarin']
for name in Phenolics:
result = cs.search(name)
print(name, result)