---
dataset_info:
  features:
  - name: smiles
    dtype: large_string
  - name: zinc_id
    dtype: int64
  - name: SELFIES
    dtype: string
  splits:
  - name: train
    num_bytes: 393170565049
    num_examples: 1538340669
  - name: val
    num_bytes: 47753116448
    num_examples: 192292584
  - name: test
    num_bytes: 46114402425
    num_examples: 192292584
  download_size: 174349539018
  dataset_size: 487038083922
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
  - split: val
    path: data/val-*
  - split: test
    path: data/test-*
license: mit
tags:
- chemistry
- biology
- medical
size_categories:
- 1B<n<10B
---

[ZINC20](https://zinc20.docking.org/) Dataset with [SELFIES](https://arxiv.org/abs/1905.13741) added. Any smile that could not be successfully converted was dropped from the dataset.

Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/.

The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test.

A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added.