R-Group Analysis — Heat Map Panel

Heat Map Panel Features

 

• Displayed property section
• R groups section
• R group position importance section
• Heat map
• Display Settings button
• Cell display option menu
• Always fit to screen option
• Cell size slider
• Export Image button

Displayed property section

In this section you choose a property to display in the heat map and specify the function of the property that is used to define the values displayed.

Average, minimum, maximum option menu

Choose the function of the property that is used to calculate the values to display in the heat map. The available functions include maximum, minimum, median, average, and standard deviation. For each cell in the map, the function is applied to the values of the property for all molecules that contain the R groups represented in that cell (which implies looping over all other positions than those displayed on the axes).

Property option menu

Choose the property that is used to calculate the values displayed in the heat map from this option menu.

R groups section

In this section you can choose an option for the display of R groups. If you select Always show most important positions on x and y axes, the selection of R groups to display on the two axes is determined by the relative importance of the groups, as displayed in the R group position importance section. If you change the property, the selection automatically changes. If you manually select an R group for a position, this option is turned off.

R group position importance section

In this section, the relative importance of the positions for the chosen property is displayed as a histogram, which you can use to choose the positions for which R groups are displayed on each axis, and apply restrictions to the choices.

The relative importance of a position for a particular property is defined as the range of values of the chosen property among the R groups at that position, where the value is the averaged over all other positions.

The positions that are displayed on the x and y axes are marked in histogram labels. To change the position that is displayed, click in the histogram over the desired position, and choose Set as X Axis or Set as Y Axis from the shortcut menu. (It does not matter where you click on the plot: in the bar, above the bar, or on the label.) When you choose a new position, the R groups on the chosen axis are replaced with those for the new position, and the heat map is updated.

To restrict the R groups that are used for the heat map, click in the histogram and choose Restrict Structures. The Select R Groups panel opens, with the R groups for the selected position displayed. You can change the position if you want. The panel allows you to select the R groups shown at that position, or to select all R groups at all positions. The heat map is updated when you make selections: for the displayed positions, rows or columns are removed from the table; for the undisplayed positions, the values of the properties are recomputed to reflect the selection.

To view the property values for the R group at a particular position, click in the histogram and choose Show R groups. The Importance Analysis Panel opens, and you can examine the property values for each R group at a single position, evaluated over all the other positions.

Heat map

In the heat map, the top left cell of the table displays the core, which is labeled with the positions. The rest of the first row displays the R groups at the position chosen for the x axis, and the rest of the first column displays the R groups at the position chosen for the y axis. If you pause the pointer over any of the structures, an enlarged version is displayed in a tooltip.

The remainder of the table displays the value of the selected property, evaluated over all R groups at the positions that are not selected for the two axes. If you click in a cell, the Structure panel opens, and allows you to display the structures represented in that cell, with the value of the property that is chosen for display in the heat map. Cells that do not have any structures are not colored, except when the number of structures is displayed.

Legend and Settings button

Change the representation of the values displayed, whether colors or values are displayed, and the range of the color ramp. Opens the Display Settings Dialog Box.

Cell display option menu

Choose the representation of the property value that is displayed in the table cells.

• Values and colors—show the property value and the color.
• Cartwheels and colors—show a cartwheel colored by unique property values (see below), with the average value for the cell background.
• Cartwheels only—show a "cartwheel" in which the sectors of the circle represent unique values of the property, and are colored according to the property value.
• Values only—show the property value only
• Colors only—show only the color corresponding to the property value

When values are displayed, the number of structures for which the property is evaluated and the total number of structures for that cell are displayed in parentheses below the value.

Always fit to screen option

Always adjust the size of the cells so that the entire range for both axes is visible in the heat map.

Cell size slider and text box

This slider controls the size of the cells in the heat map. The size is displayed in the text box, which you can edit directly to change the cell size, or use the arrow buttons to change the value.

Export Image button

Export an image of the heat map table. Opens a file selector, in which you can choose the image format and name the file.