Univariate statistics

The window 'Univariate statistics' provides basic statistical information for all the calculated molecular descriptors. It can be accessed by clicking 'Univariate statistics' in the menu 'Analysis' or the corresponding shortcut in the tool bar. This window includes two tabbed sections: 'Grid' and 'Chart'.

 

The section 'Grid' provides the following basic statistics for every descriptor: mean, standard deviation (Std.Dev.), minimum value, maximum value, number of non-zero values and the number of missing values.

 

window_analysis_grid

 

Different selections of molecular descriptors can be displayed by means of the combo boxes at the top of the window, which allow selection of the different blocks and sub-blocks. Moreover, information about a single molecular descriptor can be retrieved by the search device at the top right of the window.

 

To search for a descriptor, simply write in the text box its symbol or any text included in it or in its definition, after having selected one of the three options that appear by clicking on the icon icon_search (i.e., search in name, search in description, search in all fields).

 

Statistics of the calculated molecular descriptors are arranged into a data table. Data are originally ranked according to molecular descriptor ID. Data can be ordered differently clicking the column headings. A green arrow appears to indicate which order rule (i.e., ascending or descending order) has been applied. The first click generates ascending ranking, the second click on the same column heading the reverse ranking, and the third click restore the original order.

 

The right button of the mouse opens a pop-up menu that allows copying data to the clipboard. One can choose to copy only statistics of the actual pool of selected molecular descriptors or those of all the calculated molecular descriptors even if only some of them are displayed.

 

By double clicking on a row of the grid, the corresponding chart for the clicked descriptor will be opened.

 

Finally, located at the top right of the window there is a shortcut that allows opening the dialog window for exporting the data table into a tabbed text file. Note that only what is displayed will be saved.

 

The second section 'Chart' is dedicated to the graphical analysis of single molecular descriptors. By the use of the combo boxes at the top of the window a descriptor can be selected. Then, a summary of its basic statistics is reported together with its values for all the processed molecules and the histogram graph. Histograms are displayed according to the molecule sequential number. A pop-up menu for graph management is also provided; it can be displayed by the mouse right click. The structure viewer of a specific molecule can be opened by double clicking the corresponding bar on the chart.

 

window_analysis_chart