Molecules in this set
have a molecular weight of fewer than 1500 Daltons,
not possess counter ions,
only contain the elements C, H, O, N, P, S, F, Cl, Br, I, Se and B,
not contain isotopes of Hydrogens (D, T),
have 3–40 bonds,
not contain any charged groups including zwitterionic forms,
only contain implicit hydrogens, except in functional groups,
have less than 40 SMILES characters,
no stereochemistry is allowed.
The original dataset from Decimer was imported and randomly sampled. 516x516… See the full description on the dataset page:
https://huggingface.co/datasets/navanchauhan/decimer-data-mini.
