Closed davidegraff closed 2 years ago
The most recent version of pyscreener deprecated 2 arguments from ps.virtual_screen. This PR brings MolPAL's DockingObjective up to date with this.
ps.virtual_screen
DockingObjective
The current DockingObjective will crash on initialization due to a TypeError because 2 additional arguments were provided.
TypeError
I removed those 2 deprecated arguments (repeat_score_mode and repeats)
repeat_score_mode
repeats
This was raised in #38 on the pyscreener repo.
Description
The most recent version of pyscreener deprecated 2 arguments from
ps.virtual_screen. This PR brings MolPAL'sDockingObjectiveup to date with this.Example / Current workflow
The current
DockingObjectivewill crash on initialization due to aTypeErrorbecause 2 additional arguments were provided.Bugfix / Desired workflow
I removed those 2 deprecated arguments (
repeat_score_modeandrepeats)Relevant issues
This was raised in #38 on the pyscreener repo.
Checklist