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--- |
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license: mit |
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task_categories: |
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- fill-mask |
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- text-classification |
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- text2text-generation |
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- translation |
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- zero-shot-classification |
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tags: |
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- chemistry |
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- biology |
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- synthetic |
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- SMILES |
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size_categories: |
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- 10M<n<100M |
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pretty_name: 'Cyclic peptides (70 million)' |
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configs: |
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- config_name: full |
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data_files: "*/*.csv.gz" |
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default: true |
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- config_name: split |
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data_files: |
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- split: train |
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path: "train/*.csv.gz" |
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- split: test |
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path: "test/*.csv.gz" |
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- split: validation |
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path: "validation/*.csv.gz" |
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--- |
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# cyc-pep-6-12mer-70M-2024 |
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Set of 70 million (almost) unique cyclic and linear peptides comprising 6-12 amino acids, each with some calculated molecular properties. |
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## Dataset Details |
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### Dataset Description |
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- **Curated by:** [@eachanjohnson](https://huggingface.co/eachanjohnson) |
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- **Funded by:** The Francis Crick Institute |
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- **License:** MIT |
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### Dataset Sources |
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<!-- Provide the basic links for the dataset. --> |
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- **Repository:** https://huggingface.co/datasets/scbirlab/cyc-pep-6-12mer-70M-2024 |
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<!-- - **Paper [optional]:** [More Information Needed] |
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- **Demo [optional]:** [More Information Needed] --> |
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## Uses |
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Developing chemistry models around cyclic peptides. |
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<!-- ### Direct Use --> |
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<!-- [More Information Needed] |
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### Out-of-Scope Use |
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<!-- This section addresses misuse, malicious use, and uses that the dataset will not work well for. --> |
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<!-- [More Information Needed] --> |
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## Dataset Structure |
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- **linear_id**: Identifier for linear peptide |
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- **peptide_sequence**: Amino acid sequence of linear peptide |
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- **SMILES**: SMILES string of linear peptide |
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- **cyclic_id**: Identifier for cyclic peptide |
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- **cyclic_inchikey**: Unique identifier for cyclic peptide |
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- **cysteine_to_N_cyclization**: SMILES string of cyclic peptide |
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- **cyclic_scaffold**: Murcko scaffold of cyclic peptide |
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- **cyclic_mwt**: Molecular weight of cyclic peptide |
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- **cyclic_clogp**: Crippen LogP of cyclic peptide |
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- **cyclic_tpsa**: Topological polar surface area of cyclic peptide |
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## Dataset Creation |
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### Curation Rationale |
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To develop a large dataset of SMILES strings for peptides. |
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#### Data Collection and Processing |
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Data were generated using [schemist](https://github.com/scbirlab/schemist), a tool for processing chemical datasets. |
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#### Who are the source data producers? |
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Eachan Johnson ([@eachanjohnson](https://huggingface.co/eachanjohnson)). |
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#### Personal and Sensitive Information |
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None |
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<!-- ## Bias, Risks, and Limitations --> |
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<!-- This section is meant to convey both technical and sociotechnical limitations. --> |
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<!-- [More Information Needed] --> |
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<!-- ### Recommendations --> |
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<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. --> |
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<!-- Users should be made aware of the risks, biases and limitations of the dataset. More information needed for further recommendations. --> |
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<!-- ## Citation [optional] |
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<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. --> |
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<!-- **BibTeX:** |
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[More Information Needed] |
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**APA:** |
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[More Information Needed] --> |
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<!-- ## Glossary [optional] --> |
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<!-- If relevant, include terms and calculations in this section that can help readers understand the dataset or dataset card. --> |
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<!-- [More Information Needed] |
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<!-- ## More Information [optional] |
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<!-- [More Information Needed] |
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<!-- ## Dataset Card Authors [optional] |
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<!-- [More Information Needed] --> |
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## Dataset Card Contact |
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[@eachanjohnson](https://huggingface.co/eachanjohnson) |
