Shortcut to Save You Time (December 15, 2021)

At OpenEye, we value our customers’ requests. We’d like to spotlight a request that many Orion users have found helpful.

Question: I just want to quickly select a few molecules from my dataset as input to run my floes. Can I do that?

Answer: Yes, you can select molecules with a shortcut using the Tile View option in Orion. When running FastROCS or BROOD Floes, for example, molecule records are required as input. One option to achieve this would be to select the records and save them in a new dataset, but you also can leverage the Tile View as a shortcut.

Suppose you have a dataset containing the best 500 poses of a docking run (“top500” in this example), and you want to use three of the molecules as queries for a BatchFastROCS calculation. Instead of saving the molecule records to a separate dataset, you could do the following simple steps.

Step 1: In the BatchFastROCS Floe submission form, when selecting the query dataset(s), click on the Tile View icon, and the Tile View will open.

_images/select_multiple_tooltip.png

Step 2: In the Tile View, select the molecules to be used as queries and click on Use selected molecules as input.

_images/use_selected_as_input.png

Step 3: You’re all set! The floe submission form indicates that you have selected three records from the dataset “top500” as queries.

_images/3_records_in_form.png

Further Tips

  • When you open the Tile View from the floe submission form, you also can sort the molecules according to the values in a dataset column.

  • For the BROOD floe, click on the “Select an existing molecule” button in the top right corner of the sketcher window to access the datasets.