rdkit&python | Cleaning chemical reaction script - Code World

rdkit&python | Cleaning chemical reaction script

Others 2021-03-07 09:00:49 views: null

from rdkit import Chem

def canonicalizatonsmi(smi):
    newsmi = Chem.MolToSmiles(Chem.MolFromSmiles(smi))
    return newsmi
    
def canon_reaction(rxnstring):
    #print(

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Origin blog.csdn.net/weixin_43236007/article/details/109488353

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