Use integrated calculations in Marvin

    Calculation integration as service

    Services is a handy module of Marvin that helps to integrate third-party calculations* via the MarvinSketch GUI.

    The linked services are listed under the Services menu. The menu contains the names of the services in the formerly set order.

    {primary} When no Services are set in MarvinSketch, the Services menu will be disabled.

    How to use

    Select the desired third-party calculation from the Services menu.

    The opening new window — right of MarvinSketch — has the same title as the service name.

    Figure 1. MarvinSketch window (left) with the new service window (right)

    images/download/attachments/5317902/calculation.png

    The collapsible panels of the window are the following:

    • 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. Note : The button will be 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, e.g., string, structure, web page;

      • Calculate automatically check box: If the structure is changed in MarvinSketch, the update of the structure and the calculation will run automatically. Note : In case it is checked, the Calculate and Update buttons will be inactive;

      • Calculate button: Calculates and retrieves the result.

    *All calculations not provided in ChemAxon's Marvin Beans or in its JChem package are referred to third-party calculations.