On this page:

Available calculations

You can calculate physico-chemical and structural properties of individual chemical species and summarize the calculated properties in a single page. You can navigate to this page by right-clicking on a structure in a spreadsheet and selecting the "View properties" option from the context menu. You can see an example of this page in the image below.

You can find the widgets with the calculated properties listed below. Following the links, you can read a more detailed description about how these properties are determined.

Changing the settings of the calculations

The properties on this page are determined automatically using the default options and values for the calculation. However, you can modify these options and update your calculations by clicking the gear icon in the upper right corner of a widget. (Note that this icon appears only when you hover over the widget in question.) When you modified the options, you can re-calculate the property in question by using the "Update" button. You can return to the default settings anytime by using the "Reset" button.

 

 

For some options, additional helper text is provided with some extra information. To see these helper texts, you have to hover over the particular option.

 

Interactive charts

Several property boxes contain diagrams that show useful information, trends about the behaviour of your compound. These diagrams are interactive and allow you to answer your specific questions by focusing on different parts.

When you hover over a specific point of the chart, you will see the respective values of the horizontal and vertical axes in a tooltip.

If there are multiple lines on a chart, you can focus on a selected curve by hovering over its name in the legend of the chart. You can also remove a line from the chart by clicking on its name.

You can also easily zoom in a chart using the scroll wheel of your mouse. Panning is also available after zooming in.

Enlarging compounds

The Property Viewer page offers a lot of information about the compound of your interest but you might want to go into more details regarding a particular property or just simply you might want to enlarge a molecule for better visibility. In order to do so, you should hover over a picture that contains a structure itself or a structure containing special labels. The cursor will change into a magnifier indicating that the given picture can be enlarged. If you click on the structure, the magnified picture will appear next to the property box for more detailed examination.

Customizing your calculation set

Plexus Design offers a pre-defined set of calculations that are available by default for characterizing your molecules.  However, we are aware that not all of them might be important in your particular project and you might want to remove some of them in order to improve transparency. You can easily achieve this by clicking on the icon on the left-side action bar and opening a drawer that contains the list of calculations that are availabe for you in Plexus Design.

In order to remove a calculation from the summary page, you should untick a property in question and it will be immediately removed from the set of calculations. You can remove calculations one-by-one using this drawer and also you can add desired calculations using the same logic. Every time you use this page, you will have the option to alter your calculation set.

Your changes are automatically saved and your preferences are stored until your next modification. This way, you can see your preferred set of calculations every time you launch the Property Viewer page. Your preferences will also be available upon your next login.

Would you like to calculate properties for a larger compound set? Learn how to do it by visiting this page.