OEDocking TK 4.2.0¶
The adiabatic optimization algorithm of
ShapeFitmethod for pose generation in OEPosit has been replaced by a new simultaneous flexible fitting algorithm, as implemented in OEShapeFit.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.
Major bug fixes¶
An issue that caused a segmentation fault when using CacheScoringSetup has been fixed.