Datasets:

Derify
/

cocrystal-classification

tags:
  - chemistry
  - smiles
  - molecules
  - cheminformatics
  - classification
pretty_name: Cocrystal Classification
size_categories:
  - 1K<n<10K

Cocrystal Classification

Binary classification dataset for predicting cocrystal formation given two small molecules represented as SMILES.

For single‑sequence encoder models (e.g., BERT‑style), we provide smiles, which concatenates smiles_a and smiles_b with a period separator: smiles_a.smiles_b. For Bi-encoder and Cross‑encoder models, use the provided smiles_a and smiles_b fields directly.

Source

Original dataset page

Data fields

smiles_a (string): Active Pharmaceutical Ingredient (API) SMILES. Unmodified from the source.
smiles_b (string): Coformer SMILES. Unmodified from the source.
smiles (string): Concatenation of smiles_a and smiles_b with a period, for encoder models.
label (int): Binary class, {0: None, 1: Cocrystal}.

Citation

Mswahili, M.E.; Lee, M.-J.; Martin, G.L.; Kim, J.; Kim, P.; Choi, G.J.; Jeong, Y.-S. Cocrystal Prediction Using Machine Learning Models and Descriptors. Applied Sciences, 2021, 11, 1323. https://doi.org/10.3390/app11031323

Please cite the authors above if you use this dataset.