SMILES-18 dataset
Creators
Description
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)
Files
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The record is publicly accessible, but files are restricted to users with access.
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This dataset is associated with a manuscript that is being considered for publication and we would like to keep it confidential until the end of the process. We are happy to provide access during the peer review process on the understanding that it will remain confidential and will only be used for peer review purposes.
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