Closed likun1212 closed 2 years ago
Thanks for the interest in adding Glide support to molpal! I appreciate the work you’ve done, but I think this current implementation does not mesh with the object model/performance requirements of molpal. Would you be willing to rework this PR into a new module for pyscreener?
sure thing. I am glad that can do some contributions.
Description
I added some codes to molpal that can make it use glide to do dock.
Example / Current workflow
just add "--is_glide" and "glide_config = glide_docking_config_file" to the molpal config