schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab module¶
- class schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab.ReactionMoleculesTab(parent, input_selector=None)¶
Bases:
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/builds/core-suite-build/core-suite-build/build/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:
The structure (
schrodinger.structure.Structure)the molecule mmjag keywords (dict)
- 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