OEVarType

Attention

This API is currently available in C++ and Python.

This namespace contains constants which define the type of molecular coordinates to be optimized.

SolidBody

Defines 6 degrees of freedom: 3 translations and 3 rotations. Because rotations are represented with quaternions, the total number of variables is 7.

Torsions

Torsional coordinates which are defined as hindered rotations around single bonds. Molecule has as many torsions as the number of rotatable bonds.

Cart

3N Cartesian coordinates where N is the number of atoms in the molecule.

TranRotTor

A combination of SolidBody and Torsions defined above, usually used for the optimization of a ligand inside the protein binding site.