How to evaluate the model?
Layne-Huang opened this issue · comments
Sorry to bother you. May I ask you how to evaluate the performance of the model since there is no script for evaluation?
https://github.com/luost26/3D-Generative-SBDD/blob/main/utils/docking.py
provides helper functions to evaluate binding affinities of the generated molecules.
The methods for computing SA, QED scores can be found in previous work.