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screen [2013/12/04 21:14]
sanmark change image size
screen [2014/02/10 11:45]
sanmark correct collection limit
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 Then you execute different tools and filters in the **Workflow**. With the [[https://​mcule.com/​search/​screen|Workflow Builder]] you can build linear workflows. The individual workflow steps are executed sequentially. They mainly comprise of modeling and advanced filtering tools. You can check the list of the currently available workflow steps **[[tools|here]]**. Then you execute different tools and filters in the **Workflow**. With the [[https://​mcule.com/​search/​screen|Workflow Builder]] you can build linear workflows. The individual workflow steps are executed sequentially. They mainly comprise of modeling and advanced filtering tools. You can check the list of the currently available workflow steps **[[tools|here]]**.
  
-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 [[mculepropertyfilter|mcule 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|mcule property filter]] first and add the [[dockingvina|Docking (Vina)]] step after. Here are some of the available workflow steps ordered by their speed:+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]] > [[ftrees|FTrees Visual Similarities]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]]
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 ==== Output ==== ==== Output ====
  
-At the bottom, you can specify the **Output**, number of hits and name of the output collection. You can add a name for each workflow ("​Name"​ field at the top). This name will be associated to the screening workflow as well as to the collection containing the results of the screening workflow. If you leave this field blank, a unique, timestamped name will be generated automatically (e.g. search_2012-10-01_23:​02:​47.263886). If you would like to add a description for this workflow/​collection,​ click on the "Add description"​ link to the right of the "​Name"​ input field. The "​Maximum hits" field is set to 1,000 by default. If you don't want to limit the number of results, you can delete the number from this field. Note that if you are using the [[freepackage|Free package]], the maximum number of molecules in a single collection is 10,000, which implicitly limits the "​Maximum hits" to 10,000.+At the bottom, you can specify the **Output**, number of hits and name of the output collection. You can add a name for each workflow ("​Name"​ field at the top). This name will be associated to the screening workflow as well as to the collection containing the results of the screening workflow. If you leave this field blank, a unique, timestamped name will be generated automatically (e.g. search_2012-10-01_23:​02:​47.263886). If you would like to add a description for this workflow/​collection,​ click on the "Add description"​ link to the right of the "​Name"​ input field. The "​Maximum hits" field is set to 1,000 by default. If you don't want to limit the number of results, you can delete the number from this field. Note that if you are using the [[freepackage|Free package]], the maximum number of molecules in a single collection is 1,000, which implicitly limits the "​Maximum hits" to 1,000.
screen.txt ยท Last modified: 2014/02/10 11:45 by sanmark