Quacpac TK 1.8.4¶
New features¶
- The number of methods available for use with OEAssignPartialCharges is now defined as OECharges::Max.
- A timer has been added to tautomer enumeration. OETautomerOptions::SetMaxSearchTime and OETautomerOptions::GetMaxSearchTime can be used to set and get a time limit for searching tautomers, respectively.
Major bug fixes¶
- Calling OEAssignPartialCharges on a molecule with no formal charges with the method OECharges::Initial no longer returns false.
Deprecated functionality¶
- OECharges::OPLS charging model is no longer supported with OEAssignPartialCharges function.