OMEGA 5.1.0¶
New Features¶
MakeFragLib now generates outputs that are consistent with outputs generated from OMEGA. The following outputs are generated by default.
makefraglib_frags.oeb.gz: Output fragments library
makefraglib_log.txt: Output run log
makefraglib_param.txt: Parameter file for rerunning the job
These new command line parameters have been introduced in MakeFragLib.
-ewindowRing: Energy window for ring fragment conformer generation-rmsRing: RMS threshold for ring fragment conformer generation-startfactRing: Multiplier for number of starts during ring fragment conformer generation-timeLimit: Maximum time in seconds allowed for non-ring fragment generation-fragGen: Maximum number of conformers to generate for non-ring fragments-fragKeep: Maximum number of fragments to keep for non-ring fragments-timeLimitRing: Maximum time in seconds allowed for ring fragment generation-fragGenRing: Maximum number of conformers to generate for ring fragments-fragKeepRing: Maximum number of fragments to keep for ring fragments
Major bug fixes¶
Running OMEGA with the
-useGPU falseoption on a GPU-configured machine previously caused a memory leak. This issue has now been resolved.MakeFragLib now generates multiple conformers of fragments as expected.
OMEGA can now properly handle input
CIFfiles.
Omega TK 5.1.0¶
New features¶
A new Flipper option has been added to enumerate internally perceived relative stereocenters (e.g., 1,4-disubstituted cyclohexanes). See SetEnumRelativeAtomStereo.
Minor bug fixes¶
Stereochemistry of input molecules is now respected more consistently in OEMacrocycleBuilder.
For SetMacroCycOptions in OEFragBuilderOptions, defaults for SetFragGen, SetFragKeep, and SetStartFactor have been changed to more appropriate values of 50000, 1024, and 20, respectively.
An issue with the order of loading rules to an existing torsion library with AddTorsionLibrary has been fixed.
A duplicate entry from the
GUBAtorsion library has been removed.
MolProp TK 2.6.4¶
Minor internal improvements have been made.