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.