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