OBScoreGrid Class Reference

A base class for scoring docking interactions between multiple molecules. More...

#include <openbabel/grid.h>

List of all members.

Public Member Functions
	OBScoreGrid (void)
virtual	~OBScoreGrid (void)
void	SetVerbose (bool v)
void	SetType (score_t type)
score_t	GetType (void)
virtual void	Clear (void)
virtual double	Eval (double *)
virtual double	Eval (OBMol &mol)
virtual void	Init (OBMol &, OBMol &, std::string &, double)
virtual void	Setup (OBMol &)
virtual void	Setup (OBMol &, std::vector< int > &)
virtual void	Setup (std::vector< int > &)
virtual void	Config (std::string)
virtual bool	Read (std::string)
virtual bool	Write (std::string)
virtual vector3	Center ()
virtual vector3	CenterMol (OBMol &)
Public Attributes
double	score
Protected Attributes
score_t	gridtype
bool	verbose

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Detailed Description

A base class for scoring docking interactions between multiple molecules.

Deprecated:

Will disappear in future versions. Use your own code.

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Constructor & Destructor Documentation

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Member Function Documentation

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Member Data Documentation

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

• grid.h