Omega TK 2.8.0¶
New features (Preliminary API)¶
The following new preliminary APIs have been added for macrocycle functionality in the Omega TK:
OEConfGen::OEDuplicateScanOptionsclasses to enable fast scanning and removal of duplicate conformers from a conformer ensemble
OEIsMacrocyclefunction to detect if a molecule contains a macrocycle
The following new preliminary APIs have been added to enhance small molecule conformer generation functionality in the Omega TK:
OEMakeFragLibclass to generate a fragment library
OEConformerBuilderclass to generate a single conformer structure of a small molecule
OEFragBuilderOptionsclasses to generate fragment conformers using distance geometry. The
OEFragBuilderOptionsclass combines multiple options related to building a fragment library for both
OEFragOptionsclass to store options related to generating a single fragment structure
OERingFragOptionsclass to store options related to generating a single ring fragment structure
OEConfFixOptionsclass to store options related to fixing part of the structure of small molecules during a conformational search
OESliceEnsembleOptionsclass to store options for ensemble pruning during a small molecule conformational search
New additions and modifications have been made to existing APIs to enhance small molecule conformer generation functionality in Omega TK:
A new torsion library based on the work of Wolfgang Guba has been added. A new namespace,
OETorLibType, has been introduced to provide options for the choice of torsion library. Additionally, the
OETorLibconstructor now takes a torsion type value from the
OETorLibTypenamespace. Also, a new overload of the
OETorLib.SetTorsionLibrarymethod has been added to allow setting the desired torsion library from the above-mentioned namespace.
OEOmegaForceFieldTypenamespace has been replaced by the
OEMMFFSheffieldFFTypenamespace. The new namespace adds 4 new options for the force field used in the
OEOmegaclass. These new options are based on a modified variation of the
OEMMFF94sParamsparameters that prefers the appropriate axial/equatorial conformers for many molecules in
Major bug fixes¶
The SMILES string hash in the internal fragment library in the
OEOmegaclass has been updated to reflect the proper canonicalization of the fragments. This ensures that
OEOmegawill always find the fragment in the library if it exists.
An issue that caused the
OEOmegaclass to not honor the parity bits on relative stereo marked rings has been fixed.
Minor bug fixes¶
An issue that caused the
OEOmegaclass to report the same warning about atoms multiple times has been fixed.
The following C++ and Python examples have been added to demonstrate using the new preliminary APIs:
New examples have been added to the Macrocycle Examples section that generate a macrocycle conformer ensemble or a single macrocycle conformer.
A new example has been added to the Fragment Library generation Examples section that generates fragment libraries.
A new example has been added to the Generating Torsion Driven Conformation Examples section that generates a conformer ensemble by torsion driving from a given 3D structure.