Search is not available for this dataset
node_feat
sequence | edge_index
sequence | edge_attr
sequence | y
sequence | num_nodes
int64 6
38
|
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End of preview. Expand
in Dataset Viewer.
Dataset Card for ZINC
Dataset Summary
The ZINC dataset is a "curated collection of commercially available chemical compounds prepared especially for virtual screening" (Wikipedia).
Supported Tasks and Leaderboards
ZINC should be used for molecular property prediction (aiming to predict the constrained solubility of the molecules), a graph regression task. The score used is the MAE.
The associated leaderboard is here: Papers with code leaderboard.
External Use
PyGeometric
To load in PyGeometric, do the following:
from datasets import load_dataset
from torch_geometric.data import Data
from torch_geometric.loader import DataLoader
dataset_hf = load_dataset("graphs-datasets/<mydataset>")
# For the train set (replace by valid or test as needed)
dataset_pg_list = [Data(graph) for graph in dataset_hf["train"]]
dataset_pg = DataLoader(dataset_pg_list)
Dataset Structure
Data Properties
| property | value |
|---|---|
| scale | big |
| #graphs | 220011 |
| average #nodes | 23.15 |
| average #edges | 49.81 |
Data Fields
Each row of a given file is a graph, with:
node_feat(list: #nodes x #node-features): nodesedge_index(list: 2 x #edges): pairs of nodes constituting edgesedge_attr(list: #edges x #edge-features): for the aforementioned edges, contains their featuresy(list: 1 x #labels): contains the number of labels available to predict (here 1, equal to zero or one)num_nodes(int): number of nodes of the graph
Data Splits
This data comes from the PyGeometric version of the dataset, and follows the provided data splits. This information can be found back using
from torch_geometric.datasets import ZINC
dataset = ZINC(root = '', split='train') # valid, test
Additional Information
Licensing Information
The dataset has been released under unknown license. Please open an issue if you know what is the license of this dataset.
Citation Information
@article{doi:10.1021/acs.jcim.5b00559,
author = {Sterling, Teague and Irwin, John J.},
title = {ZINC 15 – Ligand Discovery for Everyone},
journal = {Journal of Chemical Information and Modeling},
volume = {55},
number = {11},
pages = {2324-2337},
year = {2015},
doi = {10.1021/acs.jcim.5b00559},
note ={PMID: 26479676},
URL = {
https://doi.org/10.1021/acs.jcim.5b00559
},
eprint = {
https://doi.org/10.1021/acs.jcim.5b00559
}
}
Contributions
Thanks to @clefourrier for adding this dataset.
- Downloads last month
- 74
[Homepage](https://zinc15.docking.org/)
[Homepage](https://zinc15.docking.org/)
[Repository](https://www.dropbox.com/s/feo9qle74kg48gy/molecules.zip?dl=1):
:
Paper:
: ZINC 15 – Ligand Discovery for Everyone (see citation)
Leaderboard:
Papers with code leaderboard
Size of downloaded dataset files:
20.6 MB
Size of the auto-converted Parquet files:
20.6 MB
Number of rows:
249,456