Column Menu

The Column menu is context-sensitive, and the list of available commands depends on the data type of the currently selected field - structural, numerical or textual.

Structure Filter

When the selected field contains structural data, the Column menu looks like:

Check/uncheck boxes to perform a quick search of the compounds with preferred labels in the current data set.

After the Add structural search icon is clicked, the window appears where you can paste a 2-D structure by clicking the button, or find and select a structure from the Dictionary by clicking the button. To select a substructure, lasso any part of a structure using the cross shaped mouse cursor. The selection will be highlighted in orange.

Afterwards few filter setup options appear:

The Structure pane - click anywhere in the pane to re-open the Structure window to edit selection of the structure fragment.

Check one of the options (Substructure, Superstructure or Exact match) to perform the search. The list of matching entries is displayed on the bottom status line, and the column to which the filtering conditions have been applied is indicated with a filter pictogram in the header:

Also you can adjust similarity threshold by defining the similarity coefficient which is set as 0.75 by default.

The Trash bin icon removes any structure filter rule.

The Spanner icon - click on it to edit substructure selection.

If you wish to apply more than one filter condition, click the Add structural search icon again. Few new filter settings will appear:

f. Choose a logical operator to combine multiple filter conditions: either all conditions must be met (the logical operator AND) or any conditions may be met in order to make a record visible (the logical operator OR).

g. Filter conditions already apllied.

h. The new filter settings will always be added in the last position, i.e. furthest to the right.

NOTE: Max 3 filter conditions can be applied.

NOTE: Analogously these two filters can be found in the context menu available on right-click in the spreadsheet field containing a structure. The context menu also contains an additional Search command. Its functionality is identical to structural filter, except that the structure pane is already pre-filled with the molecule under cursor, and an in-place structural editor is available.

Text Operations

When the selected field contains any text, e. g. structure name or references, the Column menu looks like:

Type any text string in the text field to perform a quick search.

Press the button to sort all the spreadsheet rows from Z to A in the corresponding column. Pressing the same button again, restores the original record order. Analogously the button sorts the entries in a spreadsheet according to the ascending values in the column of interest when clicked once, and returns the data to the unsorted state on a repeated click.

NOTE: The number of rows that remain visible following the application of all filters is always indicated in the status line. As mentioned previously, the column state pictograms indicate any filtering or sorting action inflicted upon the corresponding column:

Number Operations

When the selected field contains a numeric value, the Column menu looks like:

Drag both ends of the Filters slider to filter out the values below and/or above the desired threshold in the currently selected column.

Press the button to sort all the spreadsheet rows from the highest to the lowest value in the corresponding column. Pressing the same button again, restores the original record order. Analogously the button sorts the entries in a spreadsheet according to the ascending values in the column of interest when clicked once, and returns the data to the unsorted state on a repeated click.

NOTE: The number of rows that remain visible following the application of all filters is always indicated in the status line. As mentioned previously, the column state pictograms indicate any filtering or sorting action inflicted upon the corresponding column:

Set number format as numeric (i.e. 92.51) or scientific (i.e. 9.251E+1). Use and buttons to change the displaying accuracy of the values in the column. The rounding of these can range from the fourth digit after the decimal separator (i.e. converting 92.479567 to 92.4796) to the third digit before the decimal separator (i.e. converting the same 92.479567 to 100).

NOTE: The ability to display four digits after the decimal separator has been implemented to support potentially highly precise custom user data. By no means does it imply that the values calculated inside ACD/Percepta are exact to the ten-thousandth part of the unit.

Assign or convert measurement units. Clicking on the spanner icon brings up a dialog box, where one can select the category of measurement units relevant for the selected field, and the particular unit corresponding to the values stored in that field. Once the suitable dimensions are assigned, it is possible to automatically convert the values between different units available for that category by selecting the respective entry in the Dimensions combobox (e.g., one can convert concentrations from mol/L to mg/L, transform them to logarithmic form and vice versa).

Click on a categorization slider to split the entire scale of the values of the property in the column of interest into several intervals. Each click splits-off a new interval, covering the range of the property values in-between the corresponding slider indicators.

After a categorization slider is split, the interval information text is displayed alongside the square color indicators.

To set up the way the user data is displayed in the spreadsheet, click on any indicator located below the categorization slider, any square indicator located to the right of the categorization slider or double-click on the interval information text displayed alongside the square color indicators. This will open the Interval Manager Window.

Configuring the Intervals

Whenever the values in the column have been split into several intervals, some new functionality allowing to take the advantage of the existence of those intervals as well as their configuration becomes available in the Column menu.

Switch back and forth between the usual continuous and the newly available categorical mode of the filter.

a. Uncheck any of the boxes to filter out the entire group of compounds with the values in the column falling within the corresponding interval. Check the same box again by a repeated click to bring back all those compounds into the list of visible spreadsheet records.

Rearrange the widths of the intervals by dragging the corresponding indicators within the area of the slider. Dragging any of the indicators outside of the slider area eliminates the corresponding split and reduces the number of available intervals.

All of the aforementioned interval manipulations (creating and deleting intervals, changing interval width, etc.) can be also performed in a more classical way (e.g. by manually entering the interval boundary values) from within Interval Manager window along with the setup of the remaining interval attributes. This window is invoked by any of the following actions:

Clicking on any colored indicator located below the categorization slider

Clicking on any square indicator of the interval color located to the right of the categorization slider

Double-clicking on the interval information text displayed alongside the square color indicators

Interval Manager Window

The Interval Manager window provides virtually infinite possibilities to set up the way the user data is displayed in the spreadsheet.

Enter a new split position value and click Insert to create a new interval. A new split and interval will be positioned automatically with respect to the already existing ones.
Edit the existing interval positions and widths by manually entering property values into the corresponding dialog boxes.
Delete the corresponding interval.
Assign the interval color by using a predefined “quick palette”. Interval colors are used for convenient visual discrimination between the compounds falling within different intervals defined for the property values contained in the corresponding column of the spreadsheet.
Click to open the extended palette view for the corresponding interval.
Select any of the standard colors.
Double-click to open the standard Windows™ dialog for defining any custom color.
Click again to close the extended view of the palette.
Switch to the category assignment.
Assign each interval with one of the available qualitative categories for the property of interest (Good, Average, Bad or Unknown) represented by the corresponding predefined colors (green, yellow, red and grey). The resulting state of the column of interest depends on the part of the Interval Manager window (Color or Category) in which the OK button is clicked.
Switch back to the interval color setup.

NOTE: Since user derived qualitatively categorized columns always originate from some sort of data, it is always possible to revert from the qualitative view displaying just the category, to standard view showing the original data (as shown in the example picture above). As a result the user is always able to rearrange the thresholds of the qualitative categories either by using the categorization slider or Interval Manager window and the Column Menu functionality associated with the corresponding continuous data (e.g. the continuous filter slider) is always available even for columns displaying only the qualitative category information. Conversely, the built-in categorization functions provide only qualitative results (Good, Average, Bad, Unknown) based on the predefined property value thresholds and the user is not entitled to see the actual quantitative data behind those predictions. As a result some of the tools in the Column Menu become irrelevant and hence are made unavailable (e.g., continuous filter and categorization sliders, Interval Manager window, etc.).