The Shape TK has been completely redesigned to make the library thread-safe, to make the library more flexible to use, and to allow the API to be easily extended with additional functionality.
A new class, OEShapeGridOptions, has been added to define options related to grid-based method evaluations.
A new class, OEAnalyticOptions, has been added to define options related to analytic method evaluations.
A new class, OEOverlapPrep, has been added that can be used to prepare molecules for shape and/or color calculations.
A new class, OEOverlayOptions, has been added that sets all options for overlay optimization using OEOverlay. OEOverlayOptions provides flexibility to optimize based on shape or color or both, to choose any method for shape or color calculation, and to optimize overlap or Tanimoto individually for shape and color.
A new class, OEROCS, has been added that can be used to generate hits from a database on a reference system that can be a molecule, grid, or shape query. OEROCS provides top hits based on flexible scoring criterion.
Three overloads of a new function, OEROCSOverlay, have been added to provide the best hit between a pair of molecules.
New unary predicates have been added to terminate a hit search calculation using OEROCS:
With the introduction of the new API classes in Shape TK, several previously existing classes have been deprecated. The following table shows the deprecated classes and their replacements:
|Deprecated Class||New Class|
|OEShape::OEOverlap||OEExactShapeFunc OEGridShapeFunc OEAnalyticShapeFunc|
|OEShape::OEColorOverlap||OEExactColorFunc OEGridColorFunc OEAnalyticColorFunc|
With the introduction of the new API, several obsolete functionalities have been removed. These functionalities were added in the early development days of Shape TK and are no longer deemed useful. Methods related to such functionality, contained within the deprecated classes, are now ignored. The list of methods that fall into this category, with their current behavior, is as follows: