maykcaldas/smiles-transformers

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