Sampler

The sampler filter reduces the number of molecules of the input collection to the desired level.

This filter can be particularly important when screening large collections and the number of input molecules for some workflow steps is limited. Adding a sampler filter before these “more expensive” tools can make sure you won't exceed your tool limits.

Simply put a Sampler filter in the workflow where you need to reduce the number of molecules (e.g. before Docking (Vina) and Diversity selection). Multiple sampler filters can be put in a single workflow.

Molecules can be selected randomly using the “Randomized” option. Otherwise the first elements of the input collection will be selected.

Number of molecules specified in the query