Created by Yujin Wu (wyuin@umich.edu) and Professor Charles L. Brooks III. This contains :
1. Example CHARMM scripts for covalent docking in CDOCKER.
2. Example python scripts for covalent docking in pyCHARMM CDOCKER.
3. Retrospective virtual screening datasets used in the study (./retrospective_vs_dataset/).
4. Pose prediction results as well as the corresponding prepared ligand and protein structures (top ranking accuracy and AUC value).
5. General conformer generation methods using RDKit