Service type: Local Service

  • Java Archive (JAR): Browse the JAVA Archive file, which contains the classes of the desired calculation;

  • Select a function: The JAR file may contain more calculation implementations; browse and select the relevant class and method;

  • Fill in the required fields:

    • Type: The type of the parameter(s) defined in JAVA method's signature;

    • Name: Name of the input parameter(s). Give a name, if it is not defined in the relevant JAR file;

    • Evaluation: Specify how the parameters are passed to the service. Select from the drop-down list:

      • Chemical Terms: Evaluate the given Chemical Terms expression on the input molecule and pass the evaluation result to the service as parameter;

      • Active molecule: The service will use the active molecule of MarvinSketch for the calculations;

      • Active selection: The service will use the selected part of the molecule in MarvinSketch for the calculations;

      • Manual: The value of the parameter is read from the Value field.

    • Value: Set a default value for the input parameter (in case of Manual evaluation) or set the parameters for evaluation. Value can be overwritten on the calculation info panel.