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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Super
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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 = QtCore.Qt.green
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GUESS_COLOR = QtCore.Qt.cyan
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GUESS_HIGHLIGHT_COLOR = QtCore.Qt.blue
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WHITE = QtCore.Qt.white
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REFERENCE = 'Reference'
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COMPARISON = 'Comparison'
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HELP_DITTY = {REFERENCE: 'click to select atom', COMPARISON: '...
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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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