This component takes a table containing a molecule structure column and a molecule activity column (which, for example, can be obtained using the ChEMBL Activity Retrieval component), identifies and groups molecules based on their Standard InChI Key, and aggregates the activity and data present in other columns. Both numeric and string columns are aggregated. Statistics for the aggregated numeric columns are provided, along with additional aggregated information for string-formatted columns. The resulting table contains just one row for each molecule.
Compounds with an activity range larger than a user-defined threshold (default > 1) are filtered out, and this information is displayed on the Interactive View/WebPortal page. The default threshold can be set by the workflow manager via the component configuration dialog, while the final applied threshold can be adjusted by the workflow user via the Interactive View/WebPortal page.
Compounds with an activity range larger than a user-defined threshold (default > 1) are filtered out, and this information is displayed on the Interactive View/WebPortal page. The default threshold can be set by the workflow manager via the component configuration dialog, while the final applied threshold can be adjusted by the workflow user via the Interactive View/WebPortal page.
