Quacpac TK 1.8.1¶
- 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.