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using pandasTools from rdkit to load csv files #102

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thegodone opened this issue Jan 28, 2023 · 1 comment
Closed

using pandasTools from rdkit to load csv files #102

thegodone opened this issue Jan 28, 2023 · 1 comment

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@thegodone
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thegodone commented Jan 28, 2023

Why not to use the pandasTools from rdkit to get more fluent process on data split and data load ?

like this:

import pandas as pd
from rdkit import Chem
from rdkit.Chem import PandasTools

df = pd.read_csv("blabla.csv")
df['smiles'] = df['smiles'].str.replace('\n','')
PandasTools.AddMoleculeColumnToFrame(df,'smiles','Molecule',includeFingerprints=False)

@thegodone
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I think you can use the sdf solution I proposed in #101 instead of this one.

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