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.

    {info} 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.

    {info} When this is checked, the Calculate and Update buttons are inactivated.

  • Calculate button: Calculates and retrieves the result.