Omega TK 2.3.3¶
New API points have been added:
OETorLib::AddTorsionRule. The torsion rules may be created by passing in a
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.
Rotor offset compression is now set to
falseby 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
OEWriteMoleculedirectly 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.