Differences

This shows you the differences between two versions of the page.

--- screen [2014/02/10 10:45] – correct collection limit sanmark
+++ screen [2024/04/09 08:34] (current) – rkiss
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 By default only one workflow step is displayed. You can add more steps by clicking on the "Add workflow step" button, which can always be found under the last added workflow step on the right. The maximum number of workflow steps you can add into a single workflow is 10. The order of the workflow steps is arbitrary, i.e. any step can be put after any other step. However, when building a screening workflow it makes sense to consider at least two aspects: (i) speed and (ii) usage limits of the steps. For example, the [[basicpropertyfilter|basic property filter]] is a workflow step with no monthly limits and it can reduce the size of the input collection very quickly, while [[dockingvina|Docking (Vina)]] is more computationally intensive and your allowance of the number of input molecules is limited. We therefore suggest that you put the [[basicpropertyfilter|basic property filter]] first and add the [[dockingvina|Docking (Vina)]] step after. Here are some of the available workflow steps ordered by their speed:
-[[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[basicpropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS query filter]] > [[ftrees|FTrees Visual Similarities]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]]
+[[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[basicpropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS query filter]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]]
 To move the workflow steps upwards or downwards in a workflow, you can click on the up or down arrows in the upper right corner of each step’s box. Alternatively, you can drag and drop workflow steps by using the up-down sign in the upper right corner. If you would like to delete a workflow step, click on the "X" button in the upper right corner of the step box. To display/hide the details of a particular step, click on the disclosure triangle in the upper left corner of the step box.