schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab module

class schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab.ReactionMoleculesTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab

” The Molecules tab used in the Reactions panel.

Note

This tab does not implement loadSettings() or reset(). However, resetting the Reactions tab will remove all structures, which will result in this tab being cleared. Also note that this tab does not load default mmjag settings into its MoleculeSubTab components. Instead, we assume that the initial settings for MoleculeSubTab conform to mmjag defaults, which they do, assuming that the mmjag defaults for symmetry, charge, and spin multiplicity don’t change.

NAME = 'Molecules'
HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.reaction_molecules_tab_ui' from '/scr/buildbot/savedbuilds/2024-4/NB/build-117/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/reaction_molecules_tab_ui.py'>,)
setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

newParticipant(txt)

Adds a participant to the combo box, and adds a molecule widget to the stacked widget.

Parameters

txt (str) – The txt to show along with the participant in combo

removeParticipant(txt)

Removes participant from combo box and removes its molecule widget

Parameters

txt (str) – Text for molecule matching combo text

showMoleculeWidgetForParticipant(txt)

Show a molecule widget in the stackedWidget for a participant

Parameters

txt (str) – Text for molecule matching combo text

changeMoleculeForParticipant(txt, struct)

Show a molecule widget in the stackedWidget for a participant

Parameters

  • txt (str) – Text for molecule matching combo text

  • struct (structure.Structure) – The new structure for the participant

getParticipants()

Return structures and keywords for all participants

Returns

A tuple of:

  • A list of all reactants

  • A list of all products

Each participant is represented as a tuple of:

Return type

tuple

validate()

Make sure that all participants have a valid basis selected

Returns

None if all participants are valid. An error string otherwise.

Return type

NoneType or str