OEDocking TK 4.2.0

New features

• Two new preliminary API classes, OEShapeFit and OEShapeFitResults have been added which provides functionality for pose generation based on flexible fitting with Shape/Color and Forcefield.

• The adiabatic optimization algorithm of ShapeFit method for pose generation in OEPosit has been replaced by a new simultaneous flexible fitting algorithm, as implemented in OEShapeFit. The new algorithm uses Sage as the default forcefield, instead of MMFF.

• Two new methods, SetFlexiOverlayOptions and GetFlexiOverlayOptions, have been added to OEPositOptions to expose parameters related to OEShapeFit in OEPosit.

Major bug fixes

• An issue that caused a segmentation fault when using CacheScoringSetup has been fixed.

Documentation changes

• New C++ and Python examples have been added to the Flexible Overlay Optimization with OEShapeFit API section that demonstrate how to flexibly fit input multi-conformer molecules into a design unit that contains a bound ligand.