首页将smiles转换成isomeric smiles

将smiles转换成isomeric smiles

时间: 2024-05-30 20:14:43 浏览: 205

利用rdkit将smiles转化为原子坐标键数据，并用正则表达式将数据提取

from rdkit import Chem from rdkit.Chem import AllChem # from rdkit.Chem import Draw import re # 读取 SMILES 字符串 smiles = "CC(=O)OC1=CC=CC=C1C(=O)O" # smiles = "C1=CC=CC=C1" mol = Chem.MolFromSmiles(smiles) mol3d = Chem.AddHs(mol)#加氢2/3 statis = Chem.MolToMolBlock(mol3d) print(statis) print(type(statis)) a = re.findall(r'(-?\d.\d+)\s+(-?\d.\d+)\s+(-?\d.\d+)\s(\w)\s+', statis) # b = re.findall(r'([^0\n a-zA-Z]+)\s+([^\n a-zA-Z]+)\s+([^0\n a-zA-Z]+)\s+\d+\s+', statis) b = re.findall(r'([1-9][0-9^.

Sure, I can help you with that! Converting SMILES to isomeric SMILES involves detecting and encoding stereochemistry information. There are a number of libraries and tools available for this task, including the RDKit and Open Babel. If you provide me with the SMILES string that you want to convert, I can assist you further.

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