8.3 QuacPac 1.1.0

Special Note: Version 1.4 of Molcharge and version 1.2b of the library have been released and inserted into version 1.1 of QuacPac. Both of these have removed support for the VC2003 partial charging method.

Version 1.1 is the first full stable release of QuacPac. QuacPac remains a heterogeneous release including five primary applications and a programming library with a C++ api.

Tautomers is in version 2.0. It provides enumeration of energetically reasonable tautomers of input molecules.

pKaTyper is in version 1.1. pKaTyper provides enumeration of protonation states (pKa 2- 14).

Molcharge is in version 1.3. Molcharge provides MMFF, AM1, AM1BCC, VC2003 and other partial charges on small molecules.

Protein_pka is in version 1.3. Protein pKa carries out PB calculations to assess the shifts in protein residue pKa's.

This release includes the oeproton library. The oeproton library exposes the features of pKaTyper, tautomers and molcharge in three high level C++ api points. The version of the library in this release is 1.1b. However, the beta moniker signifies only that at this time, OpenEye reserves the right to modify this api. We believe the quality of the code in this library is very solid and the beta designation does not reflect its quality.

The two applications of the preps package allow calulation of a polynomial representation of the electrostatic potential map around a small molecule as well as conversion between these polynomial representations and the more common grid representations. While preps package is solid code, it has not been tested by nearly as many users as the packages metioned above.

Finally, qpd is an application for calculating electrostatic descriptors of molecules. Like the preps package, qpd is believed to be solid code, but has not been tested as thoroughly as the first four applications.

				QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization