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sagawa/pubchem-10m-canonicalized

dataset description We downloaded PubChem-10m dataset from here and canonicalized it. We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit. from rdkit import Chem def canonicalize(mol): mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True) return mol We randomly split the preprocessed data into train and validation. The ratio is 9 : 1.

sourceHugging Faceapache-2.0updated 4y agoView on Hugging Face

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dataset description

We downloaded PubChem-10m dataset from here and canonicalized it. We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit.

python:

from rdkit import Chem
def canonicalize(mol):
    mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True)
    return mol

We randomly split the preprocessed data into train and validation. The ratio is 9 : 1.