OMEGA 6.0.0

New Features

• Supported input and output file formats for OMEGA have been revised to improve clarity.

Minor Bug Fixes

• OMEGA now properly propagates SD data of molecules when running jobs using MPI.

• OMEGA no longer reports time used per molecule in the log output, but they are properly reported in the CSV report.

Omega TK 6.0.0

New features

• The following new methods have been added to OETorDriveOptions to enable use of Thompson sampling, instead of exhaustive sampling, of torsion angles during torsion driving. Use of Thompson sampling is especially useful, being significantly faster without losing quality, in generating smaller ensembles as obtained with the FastROCS or ROCS modes.

  • GetUseThompson

  • SetUseThompson

  • GetThompsonOptions

  • SetThompsonOptions

• A new class, OEThompsonOptions, has been added that enables controlling Thompson sampling during torsion driving.

• Generation of a single conformer with OEConformerBuilder has been modified to use Thompson sampling.

Minor bug fixes

• User-defined values passed through SetEnergyWindow, SetMaxConfs, and SetRMSThreshold are now properly accounted for, even when the corresponding defaults are range-based.

• Molecule titles are retained when Build fails in OEOmega with fails to build structure from CT.

• A verbose log is provided for fragments that fail when Build fails in OEOmega with fails to build structure from CT.

• The OEOmegaIsGPUReady function has been safeguarded from a rare crash. The function has also been updated to check not only for device 0, but for devices from 0 to 100.

MolProp TK 2.6.5

Minor internal improvements have been made.