Quacpac TK 1.3.0¶
This release represents the first major reworking of the Quacpac TK and applications in several years. Any users of prior versions of Quacpac will quickly notice several significant changes. First, this version of Quacpac does not contain a new release of protein pKa program. We are in the midst of a major rewrite of the protein pKa program. We hope that this work will bring major improvements in the usability, science and analysis of the protein pKa program, yet we do not want to delay the release of the entire Quacpac package waiting for the protein pKa program. The current Quacpac release does not contain protein pKa, but it will be included in a future release when the rewrite is complete. In the interim, we hope you find the bug fixes and new features included in this release useful.
The preps and qpd programs will no longer be supported future versions of Quacpac.
A reasonable looking tautomer may be calculated by setting the
truein OETautomerMolFunction. After the
maxnumber of tautomers have been attempted, the most aromatic looking molecule may be retrieved using the
OEAssignPartialChargeshas been added for calculating multiconformer AM1BCC charges
Library has changed names from liboeproton to liboequacpac
Memory leak related to OETyperMolFunction and OETautomerMolFunction is fixed.
SMILES map indexes and names are no longer lost when outputting molecules.