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

Minor Bug Fixes

• 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.