Functionality for arbitrary protein-ligand pair docking
isty2e opened this issue · 0 comments
isty2e commented
The current codebase appears well-suited for the processing of protein-ligand complexes, but its multi-step processing nature may present accessibility challenges.
Introducing the capability to perform docking directly from pdb and sdf files without the need for extensive preprocessing, for example, would be a valuable enhancement. This would broaden its utility and potential for wider usage and benchmarking.