metadata
annotations_creators: []
language_creators: []
license:
- apache-2.0
multilinguality:
- monolingual
pretty_name: canonicalized ORD
size_categories:
- 1M<n<10M
source_datasets:
- original
tags:
- ord
- chemical
- reaction
task_categories:
- text2text-generation
- translation
task_ids: []
dataset description
We downloaded open-reaction-database(ORD) dataset from here. As a preprocess, we removed overlapping data and canonicalized them using RDKit. 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, validation and test. The ratio is 8:1:1.