metadata
license: mit
task_categories:
- fill-mask
- text-classification
- text2text-generation
- translation
- zero-shot-classification
tags:
- chemistry
- biology
- synthetic
- SMILES
size_categories:
- 10M<n<100M
pretty_name: Cyclic peptides (70 million)
configs:
- config_name: full
data_files: '*/*.csv.gz'
default: true
- config_name: split
data_files:
- split: train
path: train/*.csv.gz
- split: test
path: test/*.csv.gz
- split: validation
path: validation/*.csv.gz
cyc-pep-6-12mer-70M-2024
Set of 70 million (almost) unique cyclic and linear peptides comprising 6-12 amino acids, each with some calculated molecular properties.
Dataset Details
Dataset Description
- Curated by: @eachanjohnson
- Funded by: The Francis Crick Institute
- License: MIT
Dataset Sources
- Repository: https://huggingface.co/datasets/scbirlab/cyc-pep-6-12mer-70M-2024
Dataset Structure
- linear_id: Identifier for linear peptide
- peptide_sequence: Amino acid sequence of linear peptide
- SMILES: SMILES string of linear peptide
- cyclic_id: Identifier for cyclic peptide
- cyclic_inchikey: Unique identifier for cyclic peptide
- cysteine_to_N_cyclization: SMILES string of cyclic peptide
- cyclic_scaffold: Murcko scaffold of cyclic peptide
- cyclic_mwt: Molecular weight of cyclic peptide
- cyclic_clogp: Crippen LogP of cyclic peptide
- cyclic_tpsa: Topological polar surface area of cyclic peptide
Dataset Creation
Curation Rationale
To develop a large dataset of SMILES strings for peptides.
Data Collection and Processing
Data were generated using schemist, a tool for processing chemical datasets.
Who are the source data producers?
Eachan Johnson (@eachanjohnson).
Personal and Sensitive Information
None
Dataset Card Contact