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Quality Atomic Charges,
Proton Assignment and Canonicalization
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7.2 QuacPac 1.3.0

7.2.1 Bug fixes

  1. Library has changed names from liboeproton to liboequacpac
  2. Memory leak related to OETyperMolFunction and OETautomerMolFunction is fixed.
  3. SMILES map indexes and names are no longer lost when outputing molecules.

7.2.2 New features

  1. A reasonable looking tautomer may be calculated by setting the mostAro boolean to true in OETautomerMolFunction. After the max number of tautomers have been attempted, the most aromatic looking molecule may be retrieved using the GetMolecule method.

  2. An OEMCMolBase version of OEAssignPartialCharges has been added for calculating multiconformer AM1BCC charges

Previous Page Up One Level Next Page QuacPac
Quality Atomic Charges,
Proton Assignment and Canonicalization
Contents
Previous: 7.1 QuacPac 1.3.1 Up: 7. Release Notes Next: 7.3 QuacPac 1.1.0
Documentation released on June 4, 2008.