Quacpac TK 1.7.1¶

New features¶

OETyperMolFunction and OEFormalChargeOptions is now the preferred way to set options for the OEEnumerateFormalCharges function. The new form of OEEnumerateFormalCharges returns an iterator of molecules.

Minor bug fixes¶

Removed unbounded stack allocations.

Documentation fixes¶

Quacpac TK examples have been renamed to more accurately reflect their function.
Documented the Amber force field constants OECharges_AmberFF94, OECharges_AmberFF99, OECharges_AmberFF99SB, and OECharges_AmberFF99bsc0.
Documented the AM1BCC constant OECharges_AM1BCCSymSPt and fixed a mistake in the description of the constant OECharges_AM1BCCSPt.