This repository contains data and scripts for testing and benchmarking Promethium Quantum Chemical Scoring on public datasets.
Please see the data directory for datasets and associated licenses.
For examples of how to run quantum chemical scoring calculations using the Promethium Application Programming Interface (API) and the Promethium Python Software Development Kit (SDK), please refer to the qcscore directory in promethium-examples repository.
The license for this repository LICENSE applies to code files and materials herein. Specific subfolders may contain specific licenses for those materials.