RDKit::MolAlign::LAP Class Reference

#include <O3AAlignMolecules.h>

Public Member Functions
	LAP (unsigned int dim)
	~LAP ()=default
int	getCost (const unsigned int i, const unsigned int j)
int	getRowSol (const unsigned int i)
void	computeMinCostPath (const int dim)
void	computeCostMatrix (const ROMol &prbMol, const MolHistogram &prbHist, const ROMol &refMol, const MolHistogram &refHist, O3AConstraintVect *o3aConstraintVect, int(*costFunc)(const unsigned int, const unsigned int, double, void *), void *data, const unsigned int n_bins=O3_MAX_H_BINS)

Detailed Description

Definition at line 145 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

LAP()

RDKit::MolAlign::LAP::LAP ( unsigned int dim )

inline

Definition at line 147 of file O3AAlignMolecules.h.

~LAP()

RDKit::MolAlign::LAP::~LAP ( )

default

Member Function Documentation

computeCostMatrix()

void RDKit::MolAlign::LAP::computeCostMatrix	(	const ROMol &	prbMol,
		const MolHistogram &	prbHist,
		const ROMol &	refMol,
		const MolHistogram &	refHist,
		O3AConstraintVect *	o3aConstraintVect,
		int(*	costFunc )(const unsigned int, const unsigned int, double, void *),
		void *	data,
		const unsigned int	n_bins = O3_MAX_H_BINS )

References RDKit::MolAlign::O3_MAX_H_BINS.

computeMinCostPath()

void RDKit::MolAlign::LAP::computeMinCostPath

(

const int

dim

)

getCost()

int RDKit::MolAlign::LAP::getCost ( const unsigned int i, const unsigned int j )

inline

Definition at line 158 of file O3AAlignMolecules.h.

References PRECONDITION.

getRowSol()

int RDKit::MolAlign::LAP::getRowSol ( const unsigned int i )

inline

Definition at line 163 of file O3AAlignMolecules.h.

References PRECONDITION.

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

• O3AAlignMolecules.h