README.md · navanchauhan/decimer-data-mini at 0ccfd47e54eaa525cc051a9509d9499b9c5fe3b9

metadata

license: openrail
pretty_name: PubChem 68K
size_categories:
  - 10K<n<100K
task_categories:
  - image-to-text

Molecules in this set

have a molecular weight of fewer than 1500 Daltons,
not possess counter ions,
only contain the elements C, H, O, N, P, S, F, Cl, Br, I, Se and B,
not contain isotopes of Hydrogens (D, T),
have 3–40 bonds,
not contain any charged groups including zwitterionic forms,
only contain implicit hydrogens, except in functional groups,
have less than 40 SMILES characters,
no stereochemistry is allowed.

The original dataset from Decimer was imported and randomly sampled. 516x516 sized images were generated using RDKit.

Reference

Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph (2021): DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.14479287.v1