
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
task_categories:image-to-text size_categories:10K<n<100K license:openrail region:us
{"license": "openrail", "size_categories": ["10K<n<100K"], "task_categories": ["image-to-text"], "pretty_name": "PubChem 68K", "dataset_info": {"features": [{"name": "image", "dtype": "image"}, {"name": "smiles", "dtype": "string"}, {"name": "selfies", "dtype": "string"}], "splits": [{"name": "train", "num_bytes": 1185846198.576, "num_examples": 68996}, {"name": "test", "num_bytes": 267097779.576, "num_examples": 15499}, {"name": "validation", "num_bytes": 266912227.912, "num_examples": 15499}], "download_size": 1692942822, "dataset_size": 1719856206.064}}
TAGS
#task_categories-image-to-text #size_categories-10K<n<100K #license-openrail #region-us 


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. URL
## Reference

> Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph (2021): DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers. ChemRxiv. Preprint. URL
TAGS
#task_categories-image-to-text #size_categories-10K<n<100K #license-openrail #region-us 
 ## Reference

> Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph (2021): DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers. ChemRxiv. Preprint. URL