This repository, named druggpt_toolbox, is dedicated to the post-processing of data generated by druggpt. Its primary aim is to sift through the extensive array of ligand data produced by druggpt, employing a series of post-processing steps to identify those candidate ligands that hold real-world application potential.
Among them, druggpt_min is an essential step that is responsible for minimizing the energy of generated molecules to obtain more reasonable 3D structures of small molecules. This is crucial for subsequent processes such as docking. Other tools can be used as needed.