6. QuacPac Library

The QuacPac library has a very small API with two functors and three free functions. This API gives access to tautomer and pKa-state enumeration and partial charging. There is one tautomer functor used as a call-back function in association with tautomer enumeration and there is one pKa functor used analogously as a call-back function in association with pKa enumeration. For basic information on functors, please refer to the OEChem Theory Manual. For both of these enumeration functions, each time a new molecule is generated, the functor's operator() is called with the new molecule. The enumeration process continues until the functor's operator() returns false or the enumeration process completes. This API allows complete user specification of the termination criteria for both tautomer and pKa enumeration. Finally, a single free function, OEAssignPartialCharges provides access to all of OpenEye's partial charging models. The namespace OECharges provides a series of unsigned integer tags (e.g. OECharges::MMFF) are passed to the free function to determine which charge model is used.

Any executable built with the QuacPac library will need to link the three OEChem libraries (oechem, oesystem, and oeplatform). Thus, if you have OEChem and Omega, you will be able to use the Omega library.

The API of the library in this release is subject to change.

Subsections

				QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization