StarDrop Descriptor Calculator
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.