Question

利用RDKit或其他假装单元将SMILES改为化学名称或国际化联名称吗?

我觉得在其他职位上没有什么帮助。

非常感谢!

Answer 1

As far as I am aware this is not possible using rdkit, and I do not know of any python modules with this ability. If you are ok with using a web service you could use the NCI resolver.

这里是轻率地履行一项职能,从《标准手册》中检索国际独立会计协会的识别特征:

import requests


CACTUS = "https://cactus.nci.nih.gov/chemical/structure/{0}/{1}"


def smiles_to_iupac(smiles):
    rep = "iupac_name"
    url = CACTUS.format(smiles, rep)
    response = requests.get(url)
    response.raise_for_status()
    return response.text


print(smiles_to_iupac( c1ccccc1 ))
print(smiles_to_iupac( CC(=O)OC1=CC=CC=C1C(=O)O ))

[Out]:
BENZENE
2-acetyloxybenzoic acid

您可以很容易地将其扩大到多种不同格式的转换,尽管其功能确实很快......

另一种解决办法是使用PobChem。您可使用该软件包pubchempy 。考虑到这一点,可能会归还多个化合物。

import pubchempy


# Use the SMILES you provided
smiles =  O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH]cnc2CN1Cc1ccc([N+](=O)[O-])cc1 
compounds = pubchempy.get_compounds(smiles, namespace= smiles )
match = compounds[0]
print(match.iupac_name)

[Out]:
(6S)-5-[(4-nitrophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

Answer 2

最近,我利用pub管理这一转变。这里是审判守则。


filename = open("inif.txt", "r")

for line in filename :
    event = line
    compounds = pcp.get_compounds(event, namespace= smiles ) 
    match = compounds[0]
    print(i, $$$ , the CID is ,compounds, $$$ , The IUPAC name is ,match.iupac_name, $$$ , for the SMILE ,event)
    i+=1```

Answer 3

就我而言,我一直在努力制定一些带有尔基特的法典,试图解决同一问题。

!pip install pubchempy #required in google colab
import pubchempy

name = [
"COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC",
"C1CCNC2=C(C1)C=CC(=C2)C(=O)CCC3CCN(CC3)CC4=CC=CC=C4",
"C[N+]1(CCC(CC1)CC2CC3=CC(=C(C=C3C2=O)OC)OC)CC4=CC=CC=C4",
"C[N+]1(CCC(CC1)CCC(=O)C2=CC3=C(CCCCN3)C=C2)CC4=CC=CC=C4",
"C[N+]1(CCC(CC1)C(C2CC3=CC(=C(C=C3C2=O)OC)OC)O)CC4=CC=CC=C4",
"C[N+]1(CC[C@@]23C=C[C@@H](CC2OC4=C(C=CC(=C34)C1)OC)O)C",
"CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4"]

for i in name:
  compounds = pubchempy.get_compounds(i, namespace= smiles )
  match = compounds[0]
  print(match.iupac_name)

我加上产出的概要:

大约1人离开谷歌实验室测试代码,从该出版物发表之日算起,我离开了与这个网站非常熟悉的人的联系,这相对较新,仅使用谷歌煤:https://copyresearcho。

我警告说,我比一名方案管理员“时间标准”更精练。

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