Quacpac TK 1.8.1

New features

• TIP3P water charges are now assigned when using Amber charge sets on molecules containing waters. The application of OEAssignPartialCharges using OECharges::AmberFF94 or any of the other Amber charge sets to waters with explicit hydrogens will produce oxygen charges of -0.834 and hydrogen charges of +0.417.

Minor bug fixes

• The default behavior of OETautomerOptions has been changed from true to false when applying warts to titles.

Documentation fixes

• OEEnumerateTautomers now includes a snippet of code in the documentation to make using the function easier.