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.