SMILES-18 dataset

Dataset of organic molecules encoded as SMILES strings with 18,322,500 records collected from the Pubchem database. List of characters included in the dataset: Description SMILES Characters Atoms "C", "O", "N", "P", "S", "F", "Cl", "Br", "I", "Si", "B" Branches "(", ")" Rings "1", "2", "3", "4", "5", "6", "7", "8", "9" Bonds "=", "#" Ions "+", "-" Stereochemistry "/", "\" Miscellaneous "[", "]" For further information, please refer to the paper published on the Journal of Chemical Information and Modeling (https://doi.org/10.1021/acs.jcim.3c01548)