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GDB-17 / README.md

Nicholas Aksamit

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metadata

tags:
  - chemistry
  - biology
size_categories:
  - 10M<n<100M

49,999,990 samples.

Contains only the unique, RDKit canonicalized SMILES molecules in a CSV format (after extracting), from the original "GDB-17-Set" dataset found at https://gdb.unibe.ch/downloads/.