Setting up Node Execution via a Web Service

Some nodes can be run via a web service. To do this, you must set up a web server as described in Installing A Web Service for KNIME Node Execution, and then you can configure the nodes to use the web server. In the current release, only LigPrep nodes can be configured directly for web service.

To set up a LigPrep node:

1. Right click on the LigPrep node, and choose Configure from the shortcut menu.

The configuration panel for the node opens.

2. In the Job control tab, include the server host entry as the host to run the job.
3. Click OK.

You can then run the node as usual.

Alternatively, you can add a Generic Webservice Client node (under Misc), and configure it to run LigPrep.

To set up a Generic Webservice Client node:

1. Right-click on the node and choose Configure from the shortcut menu.

The configuration panel for the node opens.

2. In the Webservice Description tab, enter the following URL in the WSDL Location text box:

http://webserver-host:port/SchrodingerExecCommand/SchrodingerExecCommand?wsdl

where webserver-host is the name of the host where the web server is installed, and port is the port that it uses.

3. Click Analyze.

The other fields are populated by the analysis.

4. In the Input section, fill in the information as follows:
  • inputStructures—select the input Sdf column in in the Mapped column cell.
  • inFile—enter the input file name
  • outFile—enter the output file name
  • command—enter the full LigPrep command with the input and output filenames as specified above.

You can then execute this node.