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Drugs-75K

Statistics

Dataset Num. Molecules Num. Conformers Num. Heavy Atoms Num. Rotatable Bonds Num. Targets Atomic Species
Drugs 75,099 558,002 30.56 7.53 3 H, C, N, O, F, Si, P, S, Cl

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Format

There are two files in Drugs.zip:

  • Drugs.sdf: The conformer geometry of each molecule. Each molecule and its associated conformers is indexed by a unique name, and each conformer is indexed by a unique ID. Conformer-level properties including energy, ip, ea, and chi are also provided.
  • Drugs.csv: Boltzmann-averaged quantities of each molecule, indexed by the name of each molecule.

License

The original GEOM-Drugs dataset is publicly available at https://github.com/learningmatter-mit/geom but no license is specified. Our generated conformer ensembles and descriptors are licensed under the Apache License.