Quacpac TK ExamplesΒΆ

The following table lists the currently available Quacpac TK examples:

Program

Description

assigncharges

assigning charges

neutralionization

setting a neutral ionization state

enumeratetautomers

enumerating tautomers

setreasonablechargestate

setting a reasonable charge state

wibergbondorders

obtaining Wiberg bond orders

Examples: