smiles-transformers dataset

TODO: Add references to the datasets we curated

dataset features

• name: text
  • Molecule SMILES : string
• name: formula
  • Molecular formula : string
• name: NumHDonors
  • Number of hidrogen bond donors : int
• name: NumHAcceptors
  • Number of hidrogen bond acceptors : int
• name: MolLogP
  • Wildman-Crippen LogP : float
• name: NumHeteroatoms
  • Number of hetero atoms: int
• name: RingCount
  • Number of rings : int
• name: NumRotatableBonds
  • Number of rotable bonds : int
• name: NumAromaticBonds
  • Number of aromatic bonds : int
• name: NumAcidGroups
  • Number of acid groups : int
• name: NumBasicGroups
  • Number of basic groups : int
• name: Apol

citation information