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.