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--- |
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annotations_creators: [] |
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language_creators: [] |
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license: |
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- apache-2.0 |
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multilinguality: |
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- monolingual |
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pretty_name: canonicalized ORD |
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size_categories: |
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- 1M<n<10M |
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source_datasets: |
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- original |
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tags: |
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- ord |
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- chemical |
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- reaction |
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task_categories: |
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- text2text-generation |
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- translation |
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task_ids: [] |
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--- |
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|
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### dataset description |
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We downloaded open-reaction-database(ORD) dataset from [here](https://github.com/open-reaction-database/ord-data). As a preprocess, we removed overlapping data and canonicalized them using RDKit. |
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We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit. |
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|
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```python: |
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from rdkit import Chem |
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def canonicalize(mol): |
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mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True) |
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return mol |
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``` |
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|
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We randomly split the preprocessed data into train, validation and test. The ratio is 8:1:1. |
