OEOptimizationType

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

This namespace contains constants describing the force field type

Cartesian

Optimization in atomic Cartesian coordinates

PoseCartesian

Constrained, to preserve the pose, optimization in atomic Cartesian coordinates. Optimization is performed in multiple steps, with additional harmonic constraint potentials added to restrict the motion of the heavy atoms of the ligand in the preliminary steps of optimization, followed by regular atomic cartesian coordinates optimization.