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screen [2013/02/27 11:02] – rkiss | screen [2013/02/27 11:39] – rkiss | ||
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==== Virtual screening ==== | ==== Virtual screening ==== | ||
+ | The [[https:// | ||
==== Library design ==== | ==== Library design ==== | ||
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====== How to use ====== | ====== How to use ====== | ||
- | linear workflows. The individual workflow steps are executed sequentially | + | Imagine |
- | Check the list of the currently available workflow steps **[[tools|here]]**. | + | |
+ | ==== Input ==== | ||
- | The mcule database | + | At the top, you can specify the **Input** - these will be the molecules loaded into the funnel. You can select on which [[collmanagement|collection]] the screen will be performed in the " |
- | These workflows comprise of a chain of workflow steps. The workflow steps can be filters (e.g. [[mculepropertyfilter|mcule property filter]]) that reduce or generators that increase the number of entries in a collection. | + | ==== Workflow ==== |
- | 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: | + | Then you execute different tools and filters in the **Workflow**. With the [[https:// |
- | You can select | + | By default only one workflow step is displayed. |
- | 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. | + | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[mculepropertyfilter|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)]] |
- | By default only one workflow | + | To move the workflow |
- | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[mculepropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS | + | All user-built workflows including the query molecules are saved and can be accessed together with the results by the user at any time. To do this, select the result collection |
- | 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. 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/ | + | We have prepared |
- | All user-built workflows including | + | * [[https:// |
+ | * [[https:// | ||
+ | * [[https:// | ||
+ | |||
+ | |||
+ | ==== 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 (" |
screen.txt · Last modified: 2024/04/09 08:34 by rkiss