Bioisostere TK 4.1.0¶
New features¶
A new algorithm, based on OEFlexiOverlay, has been adapted in Build for optimization of generated poses for molecules obtained from fragment replacement. The new algorithm is more robust for optimization of poses for all geometries, including cyclic peptides.
Major bug fixes¶
Query building algorithms in OECreateBroodQuery have been improved for robustness. The improved API automatically includes any associated hydrogen atoms as part of the query fragment. Behavior has also been improved to provide better error behavior against invalid selections.
The new methods SetSingleSourceMol and GetSingleSourceMol have been added to OEFragmentOptions to provide flexibility regarding source molecule storage during database building.