Marvin Services

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 will appear under the Tools > Services menu. The menu contains the names of the services in a formerly set order.

Figure 1. The location of the set services

Note: When no Services are set in MarvinSketch, the Tools > Services menu will be disabled.

How to use

Select the desired third-party calculation under Tools > Services. The opening new window — right of MarvinSketch — has the same title as the service name.

Figure 2. MarvinSketch window (left) with the new service window (right)

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.

Figure 3. Different output type examples

String	Structure	Web page

 

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