OBMinimizingRMSDConformerScore Class Reference

#include <openbabel/conformersearch.h>

Inheritance diagram for OBMinimizingRMSDConformerScore:

Public Types
enum	Preferred { HighScore, LowScore }
enum	Convergence { Highest, Lowest, Sum, Average }

Public Member Functions
Preferred	GetPreferred ()
Convergence	GetConvergence ()
double	Score (OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double *> &conformers)

Detailed Description

An RMSD conformer scoring class, after a short minimization.

This scores conformers by the RMSD between the conformer and the closest, to produce a diverse set of conformers, but after minimization. This ensures each conformer is "reasonable" and avoids steric clashes.

Since

2.4

Member Enumeration Documentation

Preferred

enum Preferred

inherited

Conformer scores can be preferably high or low.

Enumerator
HighScore
LowScore

Convergence

enum Convergence

inherited

Convergence criteria used.

Enumerator
Highest
Lowest
Sum
Average

Member Function Documentation

GetPreferred()

Preferred GetPreferred ( )

inlinevirtual

Preferred order for subclass scoring function.

Implements OBConformerScore.

GetConvergence()

Convergence GetConvergence ( )

inlinevirtual

Convergence criteria for subclass scoring function.

Implements OBConformerScore.

Score()

double Score ( OBMol &  mol, unsigned int  index, const RotorKeys &  keys, const std::vector< double *> &  conformers  )

virtual

Score an individual conformer specified by index.

Implements OBConformerScore.

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The documentation for this class was generated from the following files:

• conformersearch.h
• conformersearch.cpp