OBRMSDConformerScore Class Reference [Conformer Searching]

A RMSD conformer scoring class. More...

#include <openbabel/conformersearch.h>

Inheritance diagram for OBRMSDConformerScore:

List of all members.

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)

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Detailed Description

A RMSD conformer scoring class.

Score conformers by the RMSD between the conformer with specified index and the closest conformer. This results in a diverse set of conformers.

Since:

2.3

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Member Enumeration Documentation

enum Preferred [inherited]

Conformer scores can be preferably high or low.

Enumerator:

HighScore
LowScore

enum Convergence [inherited]

Convergence criteria used.

Enumerator:

Highest
Lowest
Sum
Average

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Member Function Documentation

Preferred GetPreferred

(

)

[inline, virtual]

Preferred order for subclass scoring function.

Implements OBConformerScore.

Convergence GetConvergence

(

)

[inline, virtual]

Convergence criteria for subclass scoring function.

Implements OBConformerScore.

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