OEBioisostere TK 4.2.1.3

Minor Bug Fixes

The OECreateBroodQuery method now keeps any incoming color atoms associated with the query selection, when available, and does not add any additional color atoms to the query. The behavior is unchanged when no color atoms are present with the incoming selection.

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.

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.