
# Dataset Card for clintox

## Table of Contents
- [Table of Contents](#table-of-contents)
- [Dataset Description](#dataset-description)
  - [Dataset Summary](#dataset-summary)
  - [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards)
  - [Languages](#languages)
- [Dataset Structure](#dataset-structure)
  - [Data Instances](#data-instances)
  - [Data Fields](#data-fields)
  - [Data Splits](#data-splits)
- [Dataset Creation](#dataset-creation)
  - [Curation Rationale](#curation-rationale)
  - [Source Data](#source-data)
  - [Annotations](#annotations)
  - [Personal and Sensitive Information](#personal-and-sensitive-information)
- [Considerations for Using the Data](#considerations-for-using-the-data)
  - [Social Impact of Dataset](#social-impact-of-dataset)
  - [Discussion of Biases](#discussion-of-biases)
  - [Other Known Limitations](#other-known-limitations)
- [Additional Information](#additional-information)
  - [Dataset Curators](#dataset-curators)
  - [Licensing Information](#licensing-information)
  - [Citation Information](#citation-information)
  - [Contributions](#contributions)

## Dataset Description

- **Homepage: https://moleculenet.org/**
- **Repository: https://github.com/deepchem/deepchem/tree/master**
- **Paper: https://arxiv.org/abs/1703.00564**

### Dataset Summary

`clintox` is a dataset included in [MoleculeNet](https://moleculenet.org/). Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons. This uses the `CT_TOX` task.

Note, there was one molecule in the training set that could not be converted to SELFIES (`*C(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC`)

## Dataset Structure

### Data Fields

Each split contains

* `smiles`: the [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) representation of a molecule
* `selfies`: the [SELFIES](https://github.com/aspuru-guzik-group/selfies) representation of a molecule
* `target`: clinical trial toxicity (or absence of toxicity) 

### Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split. 

### Source Data

#### Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford

### Licensing Information

This dataset was originally released under an MIT license

### Citation Information

```
@misc{https://doi.org/10.48550/arxiv.1703.00564,
  doi = {10.48550/ARXIV.1703.00564},
  
  url = {https://arxiv.org/abs/1703.00564},
  
  author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
  
  keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
  
  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
  
  publisher = {arXiv},
  
  year = {2017},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}
```

### Contributions

Thanks to [@zanussbaum](https://github.com/zanussbaum) for adding this dataset.

task_categories:other annotations_creators:machine-generated language_creators:machine-generated multilinguality:monolingual size_categories:1K<n<10K license:mit bio bio-chem molnet molecule-net biophysics arxiv:1703.00564 region:us
{"annotations_creators": ["machine-generated"], "language_creators": ["machine-generated"], "license": ["mit"], "multilinguality": ["monolingual"], "size_categories": ["1K<n<10K"], "source_datasets": [], "task_categories": ["other"], "task_ids": [], "pretty_name": "clintox", "tags": ["bio", "bio-chem", "molnet", "molecule-net", "biophysics"]}
TAGS
#task_categories-other #annotations_creators-machine-generated #language_creators-machine-generated #multilinguality-monolingual #size_categories-1K<n<10K #license-mit #bio #bio-chem #molnet #molecule-net #biophysics #arxiv-1703.00564 #region-us 


# Dataset Card for clintox

## Table of Contents
- Table of Contents
- Dataset Description
  - Dataset Summary
  - Supported Tasks and Leaderboards
  - Languages
- Dataset Structure
  - Data Instances
  - Data Fields
  - Data Splits
- Dataset Creation
  - Curation Rationale
  - Source Data
  - Annotations
  - Personal and Sensitive Information
- Considerations for Using the Data
  - Social Impact of Dataset
  - Discussion of Biases
  - Other Known Limitations
- Additional Information
  - Dataset Curators
  - Licensing Information
  - Citation Information
  - Contributions

## Dataset Description

- Homepage: URL
- Repository: URL
- Paper: URL

### Dataset Summary

'clintox' is a dataset included in MoleculeNet. Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons. This uses the 'CT_TOX' task.

Note, there was one molecule in the training set that could not be converted to SELFIES ('*C(=O)C@HOCCOC)NC(=O)OCCOC')

## Dataset Structure

### Data Fields

Each split contains

* 'smiles': the SMILES representation of a molecule
* 'selfies': the SELFIES representation of a molecule
* 'target': clinical trial toxicity (or absence of toxicity) 

### Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split. 

### Source Data

#### Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford

### Licensing Information

This dataset was originally released under an MIT license





### Contributions

Thanks to @zanussbaum for adding this dataset.

# Dataset Card for clintox ## Table of Contents
- Table of Contents
- Dataset Description
  - Dataset Summary
  - Supported Tasks and Leaderboards
  - Languages
- Dataset Structure
  - Data Instances
  - Data Fields
  - Data Splits
- Dataset Creation
  - Curation Rationale
  - Source Data
  - Annotations
  - Personal and Sensitive Information
- Considerations for Using the Data
  - Social Impact of Dataset
  - Discussion of Biases
  - Other Known Limitations
- Additional Information
  - Dataset Curators
  - Licensing Information
  - Citation Information
  - Contributions ## Dataset Description

- Homepage: URL
- Repository: URL
- Paper: URL ### Dataset Summary

'clintox' is a dataset included in MoleculeNet. Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons. This uses the 'CT_TOX' task.

Note, there was one molecule in the training set that could not be converted to SELFIES ('*C(=O)C@HOCCOC)NC(=O)OCCOC') ## Dataset Structure ### Data Fields

Each split contains

* 'smiles': the SMILES representation of a molecule
* 'selfies': the SELFIES representation of a molecule
* 'target': clinical trial toxicity (or absence of toxicity) ### Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split. ### Source Data #### Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford ### Licensing Information

This dataset was originally released under an MIT license ### Contributions

Thanks to @zanussbaum for adding this dataset.
TAGS
#task_categories-other #annotations_creators-machine-generated #language_creators-machine-generated #multilinguality-monolingual #size_categories-1K<n<10K #license-mit #bio #bio-chem #molnet #molecule-net #biophysics #arxiv-1703.00564 #region-us 
 # Dataset Card for clintox ## Table of Contents
- Table of Contents
- Dataset Description
  - Dataset Summary
  - Supported Tasks and Leaderboards
  - Languages
- Dataset Structure
  - Data Instances
  - Data Fields
  - Data Splits
- Dataset Creation
  - Curation Rationale
  - Source Data
  - Annotations
  - Personal and Sensitive Information
- Considerations for Using the Data
  - Social Impact of Dataset
  - Discussion of Biases
  - Other Known Limitations
- Additional Information
  - Dataset Curators
  - Licensing Information
  - Citation Information
  - Contributions ## Dataset Description

- Homepage: URL
- Repository: URL
- Paper: URL ### Dataset Summary

'clintox' is a dataset included in MoleculeNet. Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons. This uses the 'CT_TOX' task.

Note, there was one molecule in the training set that could not be converted to SELFIES ('*C(=O)C@HOCCOC)NC(=O)OCCOC') ## Dataset Structure ### Data Fields

Each split contains

* 'smiles': the SMILES representation of a molecule
* 'selfies': the SELFIES representation of a molecule
* 'target': clinical trial toxicity (or absence of toxicity) ### Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split. ### Source Data #### Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford ### Licensing Information

This dataset was originally released under an MIT license ### Contributions

Thanks to @zanussbaum for adding this dataset.