This protocol provides an example of a Pipeline Pilot script which can be directly accessed from within StarDrop. StarDrop provides the ability to access a Pipeline Pilot server and browse all available protocols. Assuming the protocols are configured to report their results in an appropriate way then StarDrop can send data to the Pipeline Pilot server, run the protocol and then receive the results back into a data set. Provided here are two example protocols that take molecule structures as input and then generate a series of descriptor values. There are couple of ways for the protocol to “package” up the results such that StarDrop can receive the results and so these protocols provide examples of the alternative methods. You can download the protocols and read instructions about how to install and use them on the following pages…
To install, download one, or both of these protocols (Calculate Properties for StarDrop.xml and/or Calculate Properties for StarDrop (variation).xml) and import them into your Pipeline Pilot server.
Running the protocol
To access one of these protocols from StarDrop:
- Start StarDrop and open a data set which has at least a column of structures. (e.g. C:\Program Files\StarDrop\examples\StarDropDemo.add)
- Click on the menu item Tools->Scripts->Pipeline Access…
- Enter and necessary login details and click the Login button
- Browse the list of available protocols and select the Calculate Properties for StarDrop entry.
- In the parameters section at the bottom check that the Structure parameter has been linked to a column in the data set with structures (if not, select it from the list).
- Click the Apply button to run the protocol.
This protocol takes as input a series of molecule structure and then generate a series of descriptor values for each one. The script finally packages up the results in such a way that it is possible to open a data set in StarDrop, call this script and then retrieve the reults back into a StarDrop data set. The limits of what data can be generated ot rerieved are limited only by the functionality available in Pipeline Pilot so this example can be extended to suit any requirements.