Searching Compound information
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      1. grit42 Knowledge Base
      2. Searching Compound information

      Navigating the compounds grid

      Compounds

      Storage and the management of compound information is an essential feature of the grit42 platform. It provides a unique place where you can import new compounds, view all registered compounds in a data grid, view detailed information about individual compounds and consult Experiment data linked to it.

      Add/remove columns and re-arranging the column order

      The database contains several columns with compound meta data. Not all the columns - information - makes sense to view at all times. The user can therefore decide what columns to include/view at any given point in time.

      Add/remove columns from the table:


      1. Click on the “Columns” icon on the top right corner of the table


      1. From the appearing drop down menu select/de-select the columns you want to see in the view by clicking on the “eye” at the end of each field. The actions takes immediate effect in the compound grid


      Rearrange the order of the columns:

      Simply move the columns via drag/drop to the wanted location. The system will remember the setup next time the user logs on from the same computer. 


      Search / Filter the compound information

      The compound grid will often hold many thousands of records. Hence, it’s convenient to shorten the list by filtering the data. In the compound grid users can add and combine several filters as shown here.

      Add filters to the compound grid:

      1. Click on the “Filters” icon on the top right corner of the table

       


      1. In the appearing filter window select the column to use for the filter and the comparator and then add a value.
      2. The filter will automatically be applied, when the value input is filled out, and the filter is active.
      3. IF you want to add more filters (combine) then click the “+ Add condition” button at the end of the filter and another filter row will appear. Add the relevant values and it will automatically update the filter.

      Filter by list of compounds:

      1. Click on the “Filters” icon on the top right corner of the table 


      1. In the appearing filter window select the column to use for the filter (below “Grit42 Compound ID”) and the comparator (In list).
      2. Copy a list of Grit42 Compound ID’s to the clipboard from excel, an email or where you have it and paste the list into the value part of the filter.


      The filter will now be applied to the data set and the relevant compound records displayed in the grid.

      Filter by using “Contains” - no need to use wildcard “*”:


      The grit42 platform also allows using a “Contains” operator in the filter. Hence, in the cases you are looking for all the GRIT00035XX compounds or you remember that a compound has an ID  with 549 then the “Contains” search/filter is useful. 

      BUT Note: Wildcard before & after your value is implicit (so you do not need to type it). Hence, you can find all the GRIT00035XX compounds by typing “GRIT00035”. See more examples below.


      1. Click on the “Filters” icon on the top right corner of the table 


      1. In the appearing filter window select the column to use for the filter (“Grit42 Compound ID”) and the comparator (Contains)
      2. In the value field add:
        1.  “GRIT00035” => all GRIT00035XX compounds (wildcard implicit)
        2. “0035” => all compounds with 0035 somewhere in the ID like GRIT0003567; GRIT1110035 etc
        3. “549” => all compounds with 549 somewhere in the ID

      Export compound information

      The data from the compound grid can also be exported (in excel or .csv format) for use in external systems. (Likely) not a good idea to export all compounds so the user should perform a filtering first (see above) in order to narrow the data set down to the relevant compounds.

      When the data set has been filtered the user can then export.


      Export the compound information:

      1. Click the Export icon on the top right of the tools bar 


      1. In the appearing window the user can adjust what columns to include in the export by clicking the “Columns” icon and select/deselect the relevant columns
      2. Click “Download compounds” and select the desired format from CSV, XLSX or SDF. Note: exporting compounds as CSV will never include the molecule to avoid breaking the CSV format