README.md

metadata

license: cc-by-4.0
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
dataset_info:
  features:
    - name: dosed_ingredient
      dtype: bool
    - name: indication_class
      dtype: string
    - name: molecule_chembl_id
      dtype: string
    - name: molecule_type
      dtype: string
    - name: oral
      dtype: bool
    - name: pref_name
      dtype: string
    - name: therapeutic_flag
      dtype: bool
    - name: usan_stem
      dtype: string
    - name: usan_stem_definition
      dtype: string
    - name: usan_year
      dtype: float64
    - name: withdrawn_flag
      dtype: bool
    - name: smiles
      dtype: string
    - name: inchikey
      dtype: string
    - name: slices
      dtype: string
    - name: morphing
      dtype: string
    - name: motif
      dtype: string
    - name: scaffold
      dtype: string
    - name: superstructure
      dtype: string
  splits:
    - name: train
      num_bytes: 12691
      num_examples: 26
  download_size: 18556
  dataset_size: 12691

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.

This is the drugs dataset used for benchmarking.

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.