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.