schrodinger.application.canvas.fingerprintgui module

Higher-level wrappers to the Canvas Fingerprint generation and manipulation classes with GUI components.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.canvas.fingerprintgui.CanvasFingerprintGeneratorGUI(logger, default_type='Linear')

Bases: schrodinger.application.canvas.fingerprint.CanvasFingerprintGenerator

A subclass of the canvas fingerprint generator which is to be used from a program with a TKInter interface. This class has methods for creating a component which displays all the fingerprint generation options and takes care of managing the internal state

getGUI()

Returns a GUI component which displays the fingerprint generation options

bitCB(value)

A callback function for the Bitsize radio buttons

Parameters:value (unused) – unused

atomTypingCB(row)

Called when the atom typing selection changes

Parameters:row (int) – the row of the listwidget that was selected

FPTypeCB(fp_type)

A callback for the fingerprint type. Sets the default option in the list of atom typing schemes based on the fingerprint type

Parameters:fp_type (str) – the text selected in the combobox

resetfp()

Allow reset of the fingerprint generator between cluster calculations.

See EV:91489 and 101763