OEBioisostere TK 4.2.1

New Features

• A new overload has been added to the SetSmartsFile method in OEFragmentOptions, enabling the ability to pass in a file name directly.

• A new overload has been added to the OEGenerateConformers, enabling the option for rotorOffset compression during conformer generation. The existing overload no longer performs rotorOffset compression.

• A new method, HasProteinSelect, has been added to the OEBroodQuery class that can be called on a query to check whether it has a selectivity protein.

Minor Bug Fixes

• Both OEBroodOverlay and OEFragOverlay now transfer any residue information of query fragments into the overlaid fragments within the Overlay method.

• The Build method in OEHitlistBuilder now properly updates the tracer when provided.

• The Init method in OEBroodQuery now properly adds the protein structures for a selectivity check to the query when provided.