Compounds Table

This table will show all the molecules present in the document, with information about the chemical formula and molecular weight, name, label, description, color, molecular composition, double bond equivalence, etc.

You can copy any molecule from this table to another page just by selecting it and clicking on the 'Report' button. Please bear in mind that the information about predictions and assignments is linked to the molecule and will be kept after having pasted it to another slide.

Clicking on the 'Add' button of the table, will allow you to add a new 'unknown structure', very useful to start assignments of unknown compounds.

The user can type the name, label (to be displayed in the assignments) and molecular formula when creating a new unknown compound from the Compounds Table.

This compound can be assigned in the same way as a molecule, but it's represented as a text item, only the label is shown (the molecular structure is not shown).

By default, all the assignments (of all compounds) will be displayed on your spectral window, however you can use the toggle of the 'Assignment' check box for each compound of the table to show only the applicable assignments for that compound. When the user checks the checkBox, Mnova hides the assignments of all the molecules except the assignments of the current molecule. When the user unchecks the checkBox, Mnova hides all the assignments of the current molecule. (The same behaviour as in the molecule context menu: Hide Assignments).

Add a property by right-clicking on the 'Properties' column and selecting 'Add Property':

The added properties can be deleted in the same way, by selecting 'Delete Properties'. The visibility of these properties can be also customized via Properties button. By default the visibility is setup as automatic.

If you import a SDF file with several tags, you can display them by checking the applicable boxes:

There will be three type of boxes (empty, blue filled and checked):

Empty: the parameter will not be visible

Filled: the parameter will be visible only if it the filed is not empty

Checked: the parameter will be always visible  (even when the field is empty)

You can edit any of the properties from the table, by double clicking on it, typing the new value and pressing the 'enter' key to update the changes.

Clicking on the 'RDKit' will display a list of properties for the molecule (in order to display all the properties available; go to "Setup" in the Compounds table and select all the properties available in the "List in properties column"):