Omega TK 2.3.3

New features

• New API points have been added: OETorLib::ResetTorsionLibrary, OETorLib::ClearTorsionLibrary, and OETorLib::AddTorsionRule. The torsion rules may be created by passing in a OEQMolBase and vector<int> of angles, or by passing in a string with the standard rule format.

• The corresponding atom symbols, bond symbols, and torsion angles are now printed on a line under the matching smarts pattern.

Bug fixes

• Rotor offset compression is now set to false by default. Coordinate changes made in the toolkits after an Omega calculation are lost if rotor offset compression is set to true. If molecules are sent to OEWriteMolecule directly after an Omega run then rotor offset compression may safely be set to true, which will significantly reduce the filesize of the output.

• The energy window set by SetEnergyRange and SetRangeIncrement is now used consistently. Previous versions of Omega did not use this value properly for all aspects of an Omega calculation.