Omega TK 2.9.0¶
A new method,
OEOmega.Build, has been introduced that provides a proper return code on failure, unlike the
A new namespace,
OEOmegaReturnCode, has been introduced that defines return codes for various API methods.
A new function,
OEGetOmegaError, has been introduced that returns error descriptions corresponding to various Omega return codes.
A new method,
OETorLib.GetTorRule, has been introduced that returns the torsion rule corresponding to a rotatable bond.
A new method,
OETorLib.HasTorRule, has been introduced that determines whether a torsion rule is defined for a rotatable bond.
The following preliminary APIs, which were introduced in Omega TK 2.8.0, have been modified to return an
unsignedreturn code instead of a
The change in the preliminary APIs mentioned above is a breaking change and needs to be addressed properly by scripts and code that use these APIs. Since
unsignedare mutually compatible, any scripts or code using these API methods may continue to function without a proper fix and may not give any runtime or compile-time error. However, the end results obtained from such scripts or codes could be incorrect.
The following APIs have been modified to be
constand some of their arguments have been modified to be
The following APIs have been modified to return a
boolinstead of a
Major bug fixes¶
An issue that caused an occasional Coulombic collapse for conformations of zwitterionic molecules generated with the Macrocycle algorithm has been fixed.
An issue that caused Omega* to fail to produce conformations for molecules containing chiral nitrogen atom using macrocycle mode has been fixed.
Minor bug fixes¶
OEConformerBuilder.Buildno longer fails due to unspecified stereo in the input molecule.
OEConformerBuilder.Buildno longer generates more than one conformer in the output molecule.
OEConformerBuilder.Buildno longer writes anything in standard output.
The default for
OEMolBuilderOptionshas been changed from
OENitrogenEnumeration.Unspecifiedso that any user-specified stereo information is not lost by default.
OEMacrocycleOmega.Buildhas been fixed to generate conformers in cases when a
MaxConfsof 1 is requested.
OEOmega.operator()now generates a title in the output even when the input molecule has no
OEOmega.operator()now produces a title in output conformers when
OEOmega.operator()now produces correct conformer coordinates when both
OEOmegaOptions.SetCanonOrderare set to be
Omega calculations no longer repeat an error message.
OEMakeFragLib.GenerateMissingFragsno longer crashes with extreme energy window value.
The torsion rule for
defaulttorsion library has been improved.