rdkit&nlp | Smiles data augmentation and smiles standardization

from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
smi = 'CC(=O)OC1=CC=CC=C1C(=O)O'
mol = Chem.MolFromSmiles(smi)

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Use doRandom to generate random smiles

random_equivalent_smiles = Ch

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Origin blog.csdn.net/weixin_43236007/article/details/108934387