Sort or Rank Project Table Panel

Perform sorting and Pareto ranking of project entries based on values of entry properties. Ranking results in a property that specifies the rank, and the entries can be sorted by the rank. If not ranked, sorting is done by property value with a hierarchy of properties. Entry groups can also be sorted.

To open this panel, choose Table → Sort or Rank, or click the gadgets menu button on the Project Table toolbar,

then click the Table Sorter icon.

  • Using
  • Features
  • Additional Resources

Using the Sort or Rank Project Table Panel

This panel allows you to rank entries and sort entries and entry groups by property values, and select entries after sorting.

The default sort order for strings treats sequences of digits as single numbers, so that, for example, ligand10 follows ligand9, rather than ligand1. You can change the order to a standard dictionary order by setting a preference in the Behavior settings section under Project Table in the Preferences Panel.

If you just want to sort the Project Table by values of a single property, you can right-click (or click on the arrow) in the heading of the property column in the Project Table and choose Sort → All (Ascending/Descending) or Sort → Selected (Ascending/Descending). You do not need to use this panel for this operation.

To sort entries:

  1. Click the Add button, and choose a property from the list that appears.

    The property is added to the table and removed from the list.

  2. To add another property to sort by, repeat step 1.

  3. Select a property (or properties) in the table and click the Invert button to change the direction of the sort.

  4. To move a property up or down the table, use the arrow buttons.

  5. To sort just the selected entries, select Act on selected entries only

  6. Click Sortor Sort All.

To sort entry groups:

  1. Select Sort Groups.

    The controls for sorting groups are displayed below this option.

  2. Choose an option for the properties to sort the groups by.

  3. If you chose to sort by properties of the first entry, click Add to select the properties, and arrange them and choose the sort order (as described above).

  4. Click Sort or Sort All.

To select the top N entries after sorting:

  1. Select Select entries after sorting.

    The selection controls for entries are displayed.

  2. Choose the Top option.

  3. Enter the number or percentage of entries to select in the text box.

    The percentage is the percentage of the entries that were sorted.

  4. Choose whether to select a number or percentage of entries, and whether to make this selection in each group or in the entire sorted set of entries, by choosing an item from the option menu.

    The percentage is the percentage of entries that were sorted.

  5. Perform the sort, as above.

To rank a set of entries by the optimal values of 2 to 4 properties:

  1. Choose Rank from the Sort or Rank option menu (or Rank and Sort to perform ranking then sort by rank).

    Click Add and choose the properties.

  2. If the best value of a property is the minimum, select the property and click in the Invert button to change it from Maximum to Minimum.

  3. Enter a property name for the rank in the Save as property text box.

  4. If you want to sort the entries after ranking them, select Sort entries after ranking. Entries within groups are sorted independently.

  5. If you want to select the top-ranking entries after sorting, select Select entries after sorting, choose an option for selecting from all entries or from each group as a percentage or a number of entries, and enter the percentage or number in the text box.

  6. To rank just the selected entries, select Act on selected entries only.

  7. Click Rank All or Rank to calculate the rank. The sorting and entry selection is done based on the rank, if the options were selected.

The rank value can be positive or negative. A large positive rank for an entry gives the number of entries that have a lower rank. A negative rank for an entry means that for this entry there are more entries with a higher rank than a lower rank. If the properties used in the ranking do not exist for an entry that is ranked, no value is calculated for the rank property, and it is left empty.

Sort or Rank Project Table Panel Features

Group entries by property before sorting option and tools

Select this option to group the entries according to the values of a property before sorting. When you select the option, the Define and Property text box are displayed. Click Define to choose the property and set up the groups.

Define button

Opens the Group By Entry Property Panel, in which you can select a property and create entry groups.

Property text box

This text box displays the name of the property that was selected to group the entries.

Sort or Rank entries option and menu

Select this option to sort, rank, or rank and sort the entries in the Project Table, by the values of one or more properties. The features shown below depend on the choice you make from the menu.

If this option is not selected, you can still sort entry groups, by the property selected for grouping entries or by the title.

Properties table and tools

Select this option to sort the entries in the Project Table by the values of one or more properties. Entries within groups are also sorted by these properties, but the order of the groups in the Project Table is not changed.

This table lists the properties to use in the ranking or sorting procedure, in the order in which they are used for sorting or ranking (as indicated in the first column).

  • To add a property to the table, click the Add button and select a property in the Single Property Selector. A row is added to the table, with the property name and the direction of the sort. The list stays open so you can choose more properties. You can only choose 2, 3, or 4 properties total if ranking is active, otherwise you can choose up to 5 properties. Close the list by clicking the Add button or clicking outside the list.

  • To change the order in which the properties are used for sorting or ranking, select a property in the table and use the arrow buttons to move it up or down.

  • To change the ranking action or sort direction, select the properties and invert the action with the Invert button .

    For ranking, the actions are Maximize and Minimize; the default is Maximize. For sorting, the directions are Ascending and Descending; the default is Ascending.

  • To remove a property from the table, select it and click the Remove button .

Save as property text box

Specify the name of the rank property. This property is added to the Project Table if it does not exist, and is overwritten if it does exist. Values of the rank property are computed if all the target properties have values, otherwise it is left blank.

This text box is only present if ranking is to be performed.

Sort Groups option and tools

Select this option to reorder the entry groups in the Project Table. When selected, the options for sorting groups are displayed. This option does not reorder the entries within the groups.

Group title option

Select this option to sort the groups by title.

Properties of first entry, as sorted above option

Select this option to sort the groups by the properties of the first entry in the group, as specified in the Properties table: that is, use the same properties for sorting the groups as for sorting the entries.

Properties of first entry, as shown below option

Select this option to sort the groups by the properties of the first entry in the group. When you select this option, a property table with associated tools is shown (see Properties table and tools, above, for more information). You can then choose properties for sorting the groups, which can be different from those used for sorting entries.

Select entries after sorting option and tools

Use this option to select entries by number or by property after sorting. There are two options for selecting the entries:

  • Top N—Select the top entries by number or by percentage. The text box specifies the number, and the option menu specifies whether the number is an absolute number or a percentage, and whether the selection applies to the entries in each group or to all entries. The entries that are selected are those with the lowest row numbers. After sorting, this corresponds to choosing the entries with the highest or the lowest property values (depending on the sort direction), or in general to the order defined by the sort.

  • Unique entries in each group, by property—Select the first (lowest row number) entry in each group that has a distinct value for a chosen text property. You can choose the property by clicking the icon to the right of the text box. This is a way of selecting the top entry for each value of a particular property. For example, you might sort by the GlideScore and choose to select the top entry for each value of the Title property. If the title is different for each ligand, this allows you to select the top-scoring pose for each ligand.

Act on selected entries only option

Perform the ranking or the sorting on the selected entries only. If deselected, the Sort or Rank button changes to Sort All or Rank All.

Sort or Rank button

Perform the ranking and sorting. If both ranking and sorting is selected, the ranking is done first, then the sorting by rank.

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