schrodinger.application.canvas.similaritygui.CanvasFingerprintSimilarityGUI

Class CanvasFingerprintSimilarityGUI

object --+ | similarity.CanvasFingerprintSimilarity --+ | CanvasFingerprintSimilarityGUI

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

Instance Methods

[hide private]

getGUI(self)
Returns a GUI component which displays the similarity options

setMetricCB(self, metric)
A callback for setting the similarity metric - takes care of enabling the alpha and beta boxes.

update(self)
Update the internal state to reflect the GUI (used mainly for alpha and beta values

swidgets.SGroupBox (QGroupBox object)

getCalculationGUI(self, command, msg=None)
Create the GUI section that has the calculate button

QWidget

getTab(self, command=None, settings=True, calculation=True, msg=None)
Creates a tab that can be used in a QTabWidget for calculating similarity.

bool

sortEntryCheck(self)
Check if entries should be sorted or not (based on the toggle state of the Sort selected entries checkbox on the Similarity Tab.

Inherited from similarity.CanvasFingerprintSimilarity: __init__, calculateSimilarity, debug, getAlpha, getBeta, getDescription, getMetric, getMetricStyle, setAlpha, setBeta, setMetric, simBuser, simCosine, simDice, simDixon, simEuclidean, simHamann, simHamming, simKulczynski, simMatching, simMcConnaughey, simMinMax, simModifiedTanimoto, simPatternDifference, simPearson, simPetke, simRogersTanimoto, simShape, simSimpson, simSize, simSoergel, simTanimoto, simTversky, simVariance, simYule

Inherited from similarity.CanvasFingerprintSimilarity (private): _getABC

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

setMetricCB(self, metric)

A callback for setting the similarity metric - takes care of enabling the alpha and beta boxes. Also makes sure that the program is ready to calculate similarity via the chosen metric.

Parameters:

metric (str) - the name of the similarity metric to use

getCalculationGUI(self, command, msg=None)

Create the GUI section that has the calculate button

Parameters:

command (callable object) - function to be called when the Calculate Similarity button is pressed.
msg (str) - The message that appears right above the button

Returns: swidgets.SGroupBox (QGroupBox object)

a groupbox with the calculation widgets

getTab(self, command=None, settings=True, calculation=True, msg=None)

Creates a tab that can be used in a QTabWidget for calculating similarity. The tab has a CanvasFingerprintSimilarityGUI section and a Similarity Calculation section (set up here).

Parameters:

command (callable object) - function to be called when the Calculate Similarity button is pressed.
settings (bool) - True if the settings section is included, False if not
calculation (bool) - True if the calculation section is included, False if not
msg (str) - The message that appears right above the button in the Calculation section

Returns: QWidget

widget containing the clustering gui

Usage: QTabWidget.addTab(fp_sim.getTab(doSimilarity))

sortEntryCheck(self)

Check if entries should be sorted or not (based on the toggle state of the Sort selected entries checkbox on the Similarity Tab.

Returns: bool: True if the Sort checkbox is checked, False if it is not or it doesn't exist