README.md

---
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.