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.

images/download/attachments/1802532/calculation.png

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.