Bioisostere TK 4.2.0

New Features

The new class OECPDDatabase has been added as a preliminary API, which can be used to perform 2D similarity comparisons between a Brood hit list and an external compound database.
Eight new overloads have been added to the existing OECreateBroodQuery function. The new overloads extend the API for query generation in the presence of an active site protein and/or a selectivity protein. Additionally, there are new overloads to create a bridging query between two molecules.
The following new methods have been added to OEHitlistBuilder:
- GetRemovedHits
- GetFailedCount
- TrimHitlist
- GetTrimmedCount
The Build method in the OEHitlistBuilder has been expanded to accept an OETracerBase as an optional argument.
The following new methods have been added to OEBroodHit:
- GetBuildStatus
- GetDeltaLocalStrain

Some memory management issues have been fixed in AddScores of the OEHitlistBuilder class.
The OEBroodScore returned from the Overlay calculation now always contains the fragment, irrespective of whether the overlay was a success.
The GetFrags method in the OEBroodDBPacket now properly returns an empty iterator if there are no fragments in a packet.
The SetupRef method in OEFragOverlay is now substantially faster for subsequently initializing it with new reference fragments.
The Init method in OEDBReader is now returning an unsigned int (instead of bool), reflecting the OEBioisostere OEBroodStatusCode Success or other error codes for database initialization.