OENewtonOpt

Attention

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

class OENewtonOpt : public OEOptimizer2

The OENewtonOpt implements the Newton-Raphson optimization method using analytical Hessian and its Cholesky decomposition for determination of current search direction.

The following methods are publicly inherited from OEOptimizer2:

• operator()
• GetIterLimit and SetIterLimit
• GetTolerance and SetTolerance

Constructors

OENewtonOpt()
OENewtonOpt(const OENewtonOpt &)

Default and copy constructors.

operator=

OENewtonOpt &operator=(const OENewtonOpt &)

See also

• Single ligand in vacuum example