README.md

metadata

annotations_creators: []
language: []
language_creators:
  - expert-generated
license:
  - apache-2.0
multilinguality:
  - monolingual
pretty_name: canonicalized PubChem-10m
size_categories:
  - 100K<n<1M
source_datasets:
  - original
tags:
  - PubChem
  - chemical
  - SMILES
task_categories: []
task_ids: []

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.