OEDocking 4.3.1

Minor internal improvements have been made.

OEDocking TK 4.3.1

  • 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.