The default fragment library in OMEGA has been updated in
OSXplatforms. The new fragment library consists of over 580 K fragments, replacing the previous library of ~80 K fragments. OMEGA in Windows still uses the previous library as default, but the modified library,
omega_fragment_lib_2023.oeb.gz, is available through the
-addfraglibon the database downloads page.
A new parameter,
-failed, has been added to OMEGA to allow reporting the failed molecules into a separate file.
Major bug fixes¶
Running OMEGA with
-mpi_npnow appropriately picks up the file for fixing part of molecule.
rpt.csvfile from OMEGA now contains SMILES strings for most molecules. The entry is still blank for extremely large molecules that are beyond 400 atoms.
Minor bug fixes¶
Running OMEGA with one molecule in the
classic/pose/dense/rocs/fastrocsmodes and using
-progress percentno longer causes the input molecule to be read twice.
Omega TK 5.0.0¶
The behavior of OEFlipperOptions has changed. New flags have been added to OEFlipperOptions, facilitating more complete decoupling of individual flags and more selective enumeration of specific stereocenter classes and environments than was previously possible.
A new option class, OEFlipperClassicOptions, has been added to allow a detailed comparison of the new flag behaviors with the previous OEFlipper enumeration behavior. This class will be deprecated in a future toolkit release.
The internal algorithm for storage and usage of torsion rules in OETorLib has been modified to improve performance when working with a library containing a large set of rules.
MolProp TK 2.6.3¶
Minor internal improvements have been made.