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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
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Molpal with glide #33

Closed likun1212 closed 2 years ago

likun1212 commented 2 years ago

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

davidegraff commented 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?

likun1212 commented 2 years ago

sure thing. I am glad that can do some contributions.