README.md

metadata

license: cc-by-4.0
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
      - split: test
        path: data/test-*
      - split: validation
        path: data/validation-*
dataset_info:
  features:
    - name: input
      dtype: string
    - name: mc_labels
      sequence: float64
  splits:
    - name: train
      num_bytes: 203939038678
      num_examples: 945455307
    - name: test
      num_bytes: 25523244912
      num_examples: 118890444
    - name: validation
      num_bytes: 24920275439
      num_examples: 118451032
  download_size: 270730145
  dataset_size: 254382559029

SAFE

Sequential Attachment-based Fragment Embedding (SAFE) is a novel molecular line notation that represents molecules as an unordered sequence of fragment blocks to improve molecule design using generative models.

Find the details and how to use at SAFE in the repo https://github.com/datamol-io/safe or the paper https://arxiv.org/pdf/2310.10773.pdf.