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.