schrodinger.ui.picking module¶
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class
schrodinger.ui.picking.
MaestrolessLigandListModel
(st, parent=None)¶ Bases:
schrodinger.ui.qt.table_helper.RowBasedListModel
Model for ligand lists that can be used outside of Maestro.
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class
schrodinger.ui.picking.
MaestrolessPickLigandDialog
(st, parent=None)¶ Bases:
PyQt5.QtWidgets.QDialog
Dialog to allow users to pick ligands outside of Maestro. Used by ifd_gui.py and covalent_docking_gui.py
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accept
()¶ Called when the user clicks OK button
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class
schrodinger.ui.picking.
MaestrolessPickResidueDialog
(st, lig_st=None, find_ws_lig=False, multi_select=True, parent=None)¶ Bases:
schrodinger.ui.picking._BaseMaestrolessPickResDialog
Class for picking residues outside of Maestro.
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ALL_RESIDUES
= 'All residues'¶
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NEAR_RESIDUES
= 'Residues near ligand (within 5A)'¶
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PickModelClass
¶ alias of
PickResidueModel
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af2SettingsGetValue
()¶ Used with
schrodinger.ui.qt.appframework2.settings.SettingsMixin
to save the dialog state to JSON.Returns: List of panel attributes to serialize Return type: list
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af2SettingsSetValue
(value)¶ Used with
schrodinger.ui.qt.appframework2.settings.SettingsMixin
to reload the dialog state from JSON.Parameters: value (list) – Values to set for the panel
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onShowComboIndexChanged
()¶ Called when the index of the Show combo box is changed. Updates the available residues based on the selected option.
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updateNumPickedResiduesLabel
()¶ Update the label for number of picked residues.
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class
schrodinger.ui.picking.
Pick3DObjectToggle
(checkbox, pick_function, pick_category, pick_text='Pick an object')¶ Bases:
schrodinger.ui.picking._PickToggle
Class meant to replicate a Maestro pick toggle. This object allows you to pick objects from the schrodinger.graphics3d module. This picker allows you to pick any object assigned to the picking category argument ‘pick_category’
Parameters: - checkbox – The QCheckBox object for the picking toggle
- pick_function – Will be called when a bond is picked. Must be a callable function that accepts two arguments (atom numbers)
- pick_category – The category of objects to pick, this string should match whatever value you passed to the 3D Objects when you created them.
- pick_text – text that will be displayed in Maestro’s status area (default “Pick a bond”)
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class
schrodinger.ui.picking.
PickAtomToggle
(checkbox, pick_function, pick_text='Pick an atom', enable_lasso=False)¶ Bases:
schrodinger.ui.picking._PickToggle
Class meant to replicate Maestro atom pick toggles. Takes an argument ‘checkbox’ that represents the checkbox for the picking toggle.
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class
schrodinger.ui.picking.
PickBondToggle
(checkbox, pick_function, pick_text='Pick a bond')¶ Bases:
schrodinger.ui.picking._PickToggle
Class meant to replicate Maestro bond pick toggles.
The argument ‘checkbox’ represents the QCheckBox object for the picking toggle
- The following options are supported:
- pick_function - will be called when a bond is picked. Must be a callable
- function that accepts two arguments (atom numbers)
- pick_text - text that will be displayed in Maestro’s status area
- (default “Pick a bond”)
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class
schrodinger.ui.picking.
PickMixedToggle
(checkbox, pick_atom_function, pick_bond_function, pick_atom_text='Pick an atom', pick_bond_text='Pick a bond', enable_lasso=False)¶ Bases:
schrodinger.ui.picking._PickToggle
Class allowing to pick atom or bond depending on internal state.
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enable_lasso
¶
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setPickAtom
(state)¶ Turn pick atom mode on and off. If it’s off bonds will be picked instead.
Parameters: state (bool) – True or False, if True atoms will be picked. Otherwise bonds will be picked.
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setPickBond
(state)¶ Convenience function to turn pick atom mode on and off. If its off bonds will be picked instead.
Parameters: state (bool) – True or False, if True bonds will be picked. Otherwise atoms will be picked.
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class
schrodinger.ui.picking.
PickResidueModel
(parent, multi_select=True)¶ Bases:
schrodinger.ui.picking._BaseMaestrolessPickModel
Model for tables to allow picking residues from a structure outside of Maestro.
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Column
¶ alias of
PickResidueColumns
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ROW_CLASS
¶ alias of
PickResidueRow
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class
schrodinger.ui.picking.
PickResidueRow
(res, distance=None)¶ Bases:
schrodinger.ui.picking.ResidueRow
Base class for rows to be used in models inheriting
_BaseMaestrolessPickModel
.
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class
schrodinger.ui.picking.
PickResiduesChangedMixin
¶ Bases:
object
Mixin to provide common signals for dialogs that allow users to pick residues.
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getResiduesCenter
(res_objs)¶ Return the (x, y, z) tuple for the center of the selected residues. Will raise ValueError if no residues were picked.
@pram res_objs: Residue objects to get the center of :type res_objs: List of
ResidueRow
Returns: Tuple of center x, y, z coordinates Return type: tuple of (float, float, float)
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getResiduesList
(res_objs)¶ Return the list of residue strings (e.g. [‘A:217’, ‘A:231b’]) of the selected residues.
Parameters: res_objs (List of ResidueRow
) – List of residue objects to get strings for:return List of residue strings for each row. @rtyp: list of str
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residues_centroid_changed
¶
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residues_changed
¶
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class
schrodinger.ui.picking.
PickTorsionToggle
(checkbox, pick_function, pick_text='Pick 4 atoms to define a torsion')¶ Bases:
schrodinger.ui.picking._PickToggle
Class for creating a picker that allows the user to define a torsion by sequentually picking 4 atoms. Takes an argument ‘checkbox’ that represents the checkbox for the picking toggle.