Quacpac TK Examples

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
applychargesoedu	Apply Charges to OEDesignUnit
enumerateionizationstatesatneutralph	Enumerate ionization states at neutral pH using OEMultistatepKaModel and OEMultistatepKaModelOptions

Examples:

• Assigning Charges
• Setting a Neutral Ionization State
• Enumerating Tautomers
• Setting a Reasonable Charge State
• Obtaining Wiberg bond orders
• Applying Charges to OEDesignUnit
• Enumerate ionization states at neutral pH using OEMultistatepKaModel and OEMultistatepKaModelOptions