metadata
language: []
pretty_name: ZINC-12K
config_name: zinc-12k
dataset_size: 12000
size_categories: 10K<n<100K
license: other
license_link: https://zinc15.docking.org/usage/
tags:
- graphs
- molecules
- chemistry
- parquet
task_categories:
- graph-regression
homepage: https://zinc15.docking.org/
zinc-12k
ZINC molecular graphs with categorical atom/bond encodings for regression of constrained solubility targets. This is a smaller subset of the ZINC dataset for faster experimentation and prototyping.
License: ZINC 15 terms of use (public domain molecules, cite ZINC)
Splits
| Split | Rows | File | Size (MB) |
|---|---|---|---|
| train | 10,000 | train.parquet |
~0.83 |
| validation | 1,000 | val.parquet |
~0.08 |
| test | 1,000 | test.parquet |
~0.08 |
Features
- mol_id: int64 unique identifier per molecule
- x: list[int64], shape (num_nodes,), atomic type categorical index
- edge_index: int64[2, num_edges], COO adjacency
- edge_attr: list[int64], shape (num_edges,), bond type categorical index
- num_nodes: int64 number of atoms
- y: float32 graph-level target (constrained solubility)
Citation
@article{irwin2012zinc,
title={ZINC: A Free Tool to Discover Chemistry for Biology},
author={Irwin, John J and Sterling, Teague and Mysinger, Michael M and Bolstad, Erik S and Coleman, Ryan G},
journal={Journal of Chemical Information and Modeling},
volume={52},
number={7},
pages={1757--1768},
year={2012},
publisher={American Chemical Society}
}