basic details

added reference from the December 1.0 paper along with the molecule selection filter

README.md

@@ -1,3 +1,26 @@
 ---
 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