This module contains classes to enable use of the reorder module in a
GUI.
Copyright Schrodinger, LLC. All rights reserved.
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StructureListWidget
A QListWidget that interacts with a structure picture to select
atoms.
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ComparisonListWidget
The list widget for the Comparison structure.
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ReferenceListWidget
The ListWidget for the reference structure.
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StructureView
View which holds a structure_item object
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StructurePic
The QGraphicsItem that holds a 2D image of a structure
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StructureFrame
A QFrame that contains a 2D image of a structure.
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ComparisonFrame
The StructureFrame for the Comparison structure
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ReferenceFrame
The StructureFrame for the Reference structure
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ReorderAtomFrame
A frame which allows the user to reorder the atoms of a comparison
structure based on the atom order of a reference structure.
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ReorderAtomPanel
A simple panel that takes two selected entries and allows one of
them to be reordered - this is mainly for testing and example
purposes.
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ReorderAtomsDialog
A Window-Modal dialog that allows the user to reorder atoms in a
comparison structure based on a reference structure.
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maestro = schrodinger.get_maestro()
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_version = '0.1' |
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ELEMENTS = 'Monatomic elements' |
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SMILES = 'Unique SMILES order - conformers only' |
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SMARTS = 'SMARTS patterns of whole molecule or unique atoms' |
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SUPERPOSITION = 'Based on superimposed 3D structures' |
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AUTO = 'Use all methods' |
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SELECTED_COLOR = QtGui.QColor('orange')
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MAPPED_COLOR = 8
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GUESS_COLOR = 10
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GUESS_HIGHLIGHT_COLOR = 9
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WHITE = 3
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REFERENCE = 'Reference' |
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COMPARISON = 'Comparison' |
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HELP_DITTY = {'Comparison': 'click to map to Reference atom', ... |
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SHOW_H_PREF = 1
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mypanel = None
hash(x)
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description = 'Description of script' |
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__package__ = 'schrodinger.application.matsci' |