Description
Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enamine.net/). Molecules may be available for purchase through Enamine.
| Date made available | May 25 2022 |
|---|---|
| Publisher | Constellation by Oak Ridge Leadership Computing Facility (OLCF) |
Funding
AC05-00OR22725; 39KJ95010