Search

    The web client application includes a Search page that can be accessed from the blue Action bar.

    From version 20.8.0-2005111440 by default the Search page will return no search results. You need to add the search criteria in order to have the registered items displayed.

    {info} You can just hit the Search button even without setting search criteria, but note that the search response might take even several minutes.

    images/download/attachments/1803285/Search_page.png
    Search page

    Search enables locating entries already stored in the registry database using a set of filtering options. For example, a very general search can be chosen that scans the entire database, or a very specific one using the combination of the available filters. The search service also supports the use of chemical structures as queries.

    On the Search page currently only the search for registered compounds is available (search for the salts and/or solvates from the DB is not possible).

    The Search page is divided in two sections: search conditions (left side of the page) and search results (right side of the page):

    Search conditions

    The search conditions located on the left side of the Search page consist of:

    • Search for option

      Compounds can be searched on parent, version or lot level.

    • Structure type

      Two main types of search can be distinguished: simple and Markush search (the default is the simple search).

      From version 20.8.0-2005111440 it is also possible to search Deleted compounds . You can do this with the help of the toggles on the left hand side.

      Search for existing normal compounds: Turn Off Markush search and Deleted search toggles.

      Search for existing Markush structures: Turn On Markush search and turn Off Deleted search toggles.

      Search for deleted normal compounds: Turn Off Markush search and turn On Deleted search toggles.

      Search for deleted Markush structures: Turn On Markush search and Deleted search toggles.

      images/download/attachments/1803285/Search_toggles.png
      Search options
    • Search criteria

      The search criteria can be selected from a drop-down list. The list of search criteria is populated based on the previously set "search for" option. E.g. if "parent level" is set, the available search criterias are: Project, Structure, Structure name, Formula, Molweight (Structure), Structure type, Parent submitter, Parent created by, Parent created on, Molweight (Parent), Stereochemistry, Geometry isomerism, PCN, CST, Restricted. For version level more structure criteria are available, beside the ones for parent level, Version submitter, Version created by, Version created on, CN, Molweight (Version), Molweight (Version+Salt), Version fingerprint are available.

    Search option are to be selected if the specified search conditions contain structural criteria.

    If no search criteria is set, when pressing the Search button, all the parent level (default setting) structures, excluding Markush structures, are returned as a result (see Figure S2).

    {info} Currently, Structure type is among search criteria, but numbers should be provided in order to search for a given structure type.

    The list of numbers for each structure type:

    0: Single Structure

    1: Mixture

    2: Formulation

    3: "ISOMER #"

    4: Markush (Markush search should be enabled)

    5: Alternate

    6: Polymer

    7: No structure

    Search results

    As a result of a search, a search table will be populated, where only the first 50 lines are visible. At each scroll 50 more hits will become available from the bottom of the page.

    The table contains different columns depending on which level of the tree (parent, version or lot) is selected for search. E.g. for parent level results: Structure, Formula, Molweight (Structure), Parent created by, Parent created on, PCN, CST; for lot level structures: Structure, Formula, CST, Version created by, Version created on, CN, Molweight (Structure+Salt), Lot created by, Lot created on, LN columns are the default setting. The visible columns can be easily configured by pressing the [Configure columns] button located on the top right side above the search result table. After selecting the appropriate check-boxes in the column configuration list, in case of newly added columns, a "Missing data in new columns" message will appear next to the [Configure columns] button. To populate the search table with the selected columns, please press the [Refresh] button located next to the [Configure columns].

    When clicking on the structure, a structure preview containing the fused image will be opened.

    Each result can be opened on the Details page, if the blue link icon next to the structure is pressed (except deleted records).

    Search results can be downloaded to an SD file. For more details consult the Download chapter.

    Bulk edit of additional data

    From version 20.8.0-2005111440 with the appropriate role it is possible to edit (add, replace or delete) additional data of several compounds simultaneously. This feature can be found on Search page after you select one or more compounds. You can edit one field at once. These changes will be visible in the compound's history.

    Only non-identifying attributes can be edited. The followings cannot be modified:

    • Structure

    • CST

    • Read only fields

    • System fields

    images/download/attachments/1803285/bulk_edit.png
    Bulk edit additional data

    Bulk add additional data:

    You can use this function to add a value to additional data fields. Both List and non-list additional data are supported, but you can only add to non-list additional data if it is empty, otherwise it is omitted.

    images/download/attachments/1803285/add.png images/download/attachments/1803285/add2.png
    1. Bulk add a new field value 2. Summary after bulk add a new value

    After you choose a field you should enter a new value. When you click to 'Add value to all' then this value will be added to all of the selected compounds. At the end of the process you will see a summary page. Here you can see the numbers and the IDs of the modified compounds. There are 3 categories:

    • Modified successfully: The new value has been added successfully.

    • Skipped: The field was not empty (when multi-values are not allowed in the field config).

    • Error occurred: e.g there is a validation rule for the given field. If the field should be e.g unique and you try to add a not unique value.

      images/download/attachments/1803285/bulk_add_messages.png
      Categories for not successful 'bulk add'

    By clicking the 'Download report' button you can get a file which contains the compound IDs in every category (Successful, Skipped, Error occurred).

    Bulk replace additional data

    You can use this function to replace an existing additional data e.g correct a typo. You cannot replace an empty value, you can add a value with the help of 'bulk add' function. It is also not possible to replace an existing value to an empty one, you can do this with the help of 'bulk delete' function.

    images/download/attachments/1803285/replace.png images/download/attachments/1803285/replace2.png
    1. Bulk replace field value 2. Summary after bulk replace a field value

    After you choose a field you should choose the original value and enter a new value. When you click to 'Replace all occurrences' then the original value will be replace for all compounds. At the end of the process you will see a summary page. Here you can see the numbers and the IDs of the modified compounds. There are 3 categories:

    • Modified successfully: The value has been replaced successfully.

    • Skipped: Some of the chosen compounds do not have the value that should be replaced.

    • Error occurred: e.g there is a validation rule for the given field. If the field should be e.g unique and you try to replace to a not unique value.

      images/download/attachments/1803285/error_bulk_replace.png
      Categories for not successful 'bulk replace'

      By clicking the 'Download report' button you can get a file which contains the compound IDs in every category (Successful, Skipped, Error occurred).

    Bulk delete additional data

    You can use this function to delete an existing additional data.

    images/download/attachments/1803285/delete.png images/download/attachments/1803285/delete2.png
    1. Bulk delete a field value 2. Summary after bulk delete a field value

    After you choose a field you should choose the value you would like to delete. When you click to 'Delete all occurrences' then this value will be deleted from all of the selected compounds. At the end of the process you will see a summary page. Here you can see the numbers and the IDs of the modified compounds. There are 3 categories:

    • Modified successfully: The value has been deleted successfully .

    • Skipped: Some of the chosen compounds do not have the value that should be deleted.

    • Error occurred: e.g there is a validation rule for the given field. If the field is e.g required and you try to delete.

      images/download/attachments/1803285/delete_error.png
      Categories for not successful 'bulk delete'

      By clicking the 'Download report' button you can get a file which contains the compound IDs in every category (Successful, Skipped, Error occurred).