Molecule list and filter

The loaded molecules are listed in the molecule list of the dProperties graphical interface with their name (if available), chemical formula and structure file. Molecules are initially ordered on the basis of their ID. The molecule ID depends on the loading step. However, molecules can be ordered on the basis of their ID, name or chemical formula by clicking on the following icon icon_order.

 

When a molecule is selected on the list, the corresponding molecular properties are shown in the list of properties, while its structure is shown in the molecule viewer. The selected molecule can be removed by clicking on the icon_delete_single icon. All molecules can be deleted by clicking on the icon_delete_all icon. The user can go to the next/previous/first/last molecule of the list by using the arrows at the bottom of the list. Warned molecules are colored in orange, rejected molecules in red, not calculated molecules in blue.

 

Molecules can be filtered by using the filter bar. Only molecules corresponding with the criteria used in the filter bar will be displayed in the molecule list. If a filter is applied, only filtered molecules are exported.

 

Filters can be made on molecule ID, name and chemical formula. The filtering options can be changed by clicking on icon_filter. When filtering on the molecule ID, it is possible to filter all molecules in a specific range by using the instruction '-', e.g., 100-200 will show all the molecules with ID between 100 and 200.

 

Additional filter options based on the values of the calculated molecular properties can be selected by clicking on icon_filter_2. In this way, it is possible to filter molecules that satisfy desired thresholds on the property values.