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Number of free radical electrons and valence electrons of rdkit | molecule
2022-06-21 21:18:00 【Dazed flounder】
RDKit | The number of free radical electrons a molecule has 、 Valence electron number
from rdkit.Chem import Descriptors
re = Descriptors.NumRadicalElectrons(smiles)# The number of free radical electrons a molecule has
ve = Descriptors.NumValenceElectrons(smiles)# Valence electron number of molecule
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