OEDocking TK 4.3.1.3¶
An issue has been fixed in OEHasClash such that strong atom clashes are no longer mistakenly marked as covalent bonds causing failure to recognize those as actual clashes.
OEDocking TK 4.3.1.0¶
An issue has been fixed that would occasionally cause segmentation faults when OEPosit would internally fail to generate conformers.
New methods, GetPoseRelaxOptions and SetPoseRelaxOptions, have been added to OEPositOptions to allow more flexibility in relaxing the OEPosit generated poses.
Internal algorithms have been improved in OEShapeFit to improve strain in generated poses.