Using Integrated Calculations in MarvinSketch
Calculation Integration as Service
Services are handy modules of MarvinSketch which help to integrate third-party calculations.
The linked services are listed under the Services menu. If no services are set, this menu is disabled.
Using a Service
Select the desired third-party calculation from the Services menu.
A new window opens on the right of the main window with the same title as the service name.
The collapsible panels of the window are as follows:
- Structure: The upper panel will show the structure in question. The structure can only be edited in the MarvinSketch window.
- Update button: If the structure is changed in MarvinSketch, press this button to refresh the structure for the calculation.
The button is disabled if Calculate automatically is checked.
- Arguments: The middle panel shows the calculation parameters. Unless the parameter is bold, it can be modified.
- Result: The lower panel will show the result of the calculation. The panel can present different output formats, for example, string, structure, or web page.
- Calculate automatically checkbox: If the structure is changed in MarvinSketch, the update of the structure and the calculation will run automatically.
When this is checked, the Calculate and Update buttons are inactivated.
- Calculate button: Calculates and retrieves the result.