OBConformerScore Class Reference

#include <openbabel/conformersearch.h>

Inheritance diagram for OBConformerScore:

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

Public Member Functions
virtual Preferred	GetPreferred ()=0
virtual Convergence	GetConvergence ()=0
virtual double	Score (OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double *> &conformers)=0
virtual	~OBConformerScore ()=0

Detailed Description

Interface used by OBConformerSearch for scoring conformers.

The OBConformerScore class defines an interface to assign scores to conformers. This class is used by OBConformerSearch to make the class flexible. A higher score means the conformer with index is more favourable. A typical example is the force field energy to find the lowest energy conformer (note: the energy is not directly usable as score since lower values are better). Another example is to use some measure of diversity (e.g. RMSD) to generate a diverse set of conformers.

Since

2.3

Member Enumeration Documentation

Preferred

enum Preferred

Conformer scores can be preferably high or low.

Enumerator
HighScore
LowScore

Convergence

enum Convergence

Convergence criteria used.

Enumerator
Highest
Lowest
Sum
Average

Constructor & Destructor Documentation

~OBConformerScore()

~OBConformerScore ( )

pure virtual

Member Function Documentation

GetPreferred()

virtual Preferred GetPreferred ( )

pure virtual

Preferred order for subclass scoring function.

Implemented in OBMinimizingRMSDConformerScore, OBMinimizingEnergyConformerScore, OBEnergyConformerScore, and OBRMSDConformerScore.

GetConvergence()

virtual Convergence GetConvergence ( )

pure virtual

Convergence criteria for subclass scoring function.

Implemented in OBMinimizingRMSDConformerScore, OBMinimizingEnergyConformerScore, OBEnergyConformerScore, and OBRMSDConformerScore.

Score()

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

pure virtual

Score an individual conformer specified by index.

Implemented in OBMinimizingRMSDConformerScore, OBMinimizingEnergyConformerScore, OBEnergyConformerScore, and OBRMSDConformerScore.

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

• conformersearch.h
• conformersearch.cpp