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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)
The text was updated successfully, but these errors were encountered:
I think you can use the sdf solution I proposed in #101 instead of this one.
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Why not to use the pandasTools from rdkit to get more fluent process on data split and data load ?
like this:
The text was updated successfully, but these errors were encountered: