An option has been added to allow hydrogen atoms in -OH, -SH, and amines to take part in conformational sampling. New
methods have been added for accessing this option: GetSampleHydrogens
and SetSampleHydrogens. By default, hydrogen atoms are not sampled.
A warts option has been added to OEFlipper. Enabling this
option will number the output molecules with an @ symbol.
The parameterless version of OEOmega.AddFragLib will now load the built-in fraglib immediately. By
default, the built-in fraglib does not load until OEOmega.operator() is called for the first time.
Now using SetFixSmarts without SetFixMol will
rematch for every input structure. Previously, this would only match the first input structure and reuse
that match for the rest of the calculation. Using both SetFixSmarts and
SetFixMol will continue to match against the fixmol and use that match for the
Partial ring matching with SetFixSmarts or SetFixMol could
cause a crash. Now only full ring systems may be specified and any attempt at matching a partial ring system will fail
The default value for max matches with SetFixSmarts or SetFixMol has
been changed from 10 to 1. This value can be adjusted with SetFixMaxMatch.
A bug has been fixed where multiple threads using OEOmega could cause a license failure.
Planar molecules could have problems sprouting hydrogens when disabling SetFromCT
because OMEGA was treating them as 2D. Now OMEGA will assume that planar molecules are properly
defined 3D coordinates in this situation.
Stereochemistry at the attachment points of rings with four or less atoms could be lost. Now stereochemistry
is saved for rings of all sizes.
A bug has been fixed where exceptionally long torsion rules could get cutoff early.