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.