Special cases - abbreviations query properties

Superatom S-Groups

S-group attachment points are considered as bonds. Three cases are possible:

  • There is one S-group attachment point around the investigated atom, that abbreviates one single bond;

  • There are two S-group attachment points around the investigated atom, both of them abbreviate one single bond;

  • There is one S-group attachment point around the investigated atom, that abbreviates one double bond.

When there is a valence error in an S-group, it is indicated in its expanded and contracted state as well.

Query Properties

If valence property is set, then the Valence Calculator uses that value, v , as the number of bond order.

  • Default: AHv

  • Molecules:

    • Neutral atoms: Maximum v bonds are accepted.

  • Ions and Radicals: According to the definition of the valence property, charge and radical is not taken into account when the valence is calculated.

Other query properties are not handled by the valence calculator.

Special atoms

Special atoms are not handled by the valence calculator.