| 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 |
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 uniquename, and each conformer is indexed by a uniqueID. Conformer-level properties includingenergy,ip,ea, andchiare also provided.Drugs.csv: Boltzmann-averaged quantities of each molecule, indexed by the name of each molecule.
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.