schrodinger.application.mcpro.ddg module

Binding affinity panel.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mcpro.ddg.DrawDdgPanel(master)

See initiator docstring.

checkLambdaOptions()

Method to ensure lambda and the extra density options are in harmony; Called by Entry object

checkLambdaOptionsValue(value)

Method to ensure lambda and the extra density options are in harmony; Called by OptionMenu object

ddgSolvDep(isolv)

Function to enable the solvent panel to set dependencies on the ddg panel (1) Remove NVT/NPT option (2) pack_forget() solvent-only stage isolv = 2 Remove (1) isolv = 3,4 Remove (1) and (2) isolv = 1 isn’t valid for FEP

initEntry(variable, init)

Method to initialize entryfields at their default values

reset()

Method to reset GUI

setDefaults()

Method to set defaults

settings()

method to return a dictionary of job settings by name used in mcpro_driver.py