license: mit
dataset_info:
features:
- name: selfies
dtype: string
- name: smiles
dtype: string
- name: id
dtype: string
splits:
- name: train
num_bytes: 238295712864
num_examples: 804925861
- name: validation
num_bytes: 26983481360
num_examples: 100642661
- name: test
num_bytes: 29158755632
num_examples: 101082073
download_size: 40061255073
dataset_size: 294437949856
tags:
- bio
- selfies
- smiles
- small_molecules
pretty_name: zinc20
size_categories:
- 1B<n<10B
Dataset Card for Zinc20
Dataset Description
Dataset Summary
ZINC is a publicly available database that aggregates commercially available and annotated compounds.
ZINC provides downloadable 2D and 3D versions as well as a website that enables rapid molecule lookup and analog search.
ZINC has grown from fewer than 1 million compounds in 2005 to nearly 2 billion now.
This dataset includes ~1B molecules in total. We have filtered out any compounds that were not avaible to be converted from smiles to seflies representations.
Supported Tasks and Leaderboards
[More Information Needed]
Languages
[More Information Needed]
Dataset Structure
Data Instances
[More Information Needed]
Data Fields
[More Information Needed]
Data Splits
The dataset is split into an 80/10/10 train/valid/test random split across files (which roughly corresponds to the same percentages)
Source Data
Initial Data Collection and Normalization
Initial data was released at https://zinc20.docking.org/. We have downloaded and added a selfies field and filtered out all molecules that did not contain molecules that could be converted to selfies representations.
Citation Information
@article{Irwin2020, doi = {10.1021/acs.jcim.0c00675}, url = {https://doi.org/10.1021/acs.jcim.0c00675}, year = {2020}, month = oct, publisher = {American Chemical Society ({ACS})}, volume = {60}, number = {12}, pages = {6065--6073}, author = {John J. Irwin and Khanh G. Tang and Jennifer Young and Chinzorig Dandarchuluun and Benjamin R. Wong and Munkhzul Khurelbaatar and Yurii S. Moroz and John Mayfield and Roger A. Sayle}, title = {{ZINC}20{\textemdash}A Free Ultralarge-Scale Chemical Database for Ligand Discovery}, journal = {Journal of Chemical Information and Modeling} }
Contributions
This dataset was curated and added by @zanussbaum.