SZYBKI 2.7.0

Szybki TK 2.7.0

New features

• The ability has been added to perform optimization in internal coordinates, with fixed torsions, during a torsion scan. Accordingly, the following additional commands have been added to OETorsionScanOptions:

  • SetUseInternalCoord

  • GetUseInternalCoord

  • SetTolerance

  • GetTolerance

  • SetMaxIter

  • GetMaxIter

• The ability to apply a nonbonded interactions cutoff in OEProteinLigandOptOptions has been added. The following two methods are also available in the class:

  • SetNonBondCutoff

  • GetNonBondCutoff

• Both OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer now apply a nonbonded interactions cutoff of 40.0 by default.

• A new class, OETorsionScanner, has been added to provide greater flexibility over the existing function OETorsionScan in extracting intermediate results from the scanning.

Major bug fixes

• An issue where the overloaded method SetTorsionConstraint would occasionally fail has been fixed.

Minor bug fixes

• Validation of user-selected torsion in torsion scan has been added. If a torsion passed to function OETorsionScan or method Scan does not exist, the torsion scan code stops with a message that the torsion does not exist in the input molecule.