RDKit::MolAlign::SDM Class Reference

#include <O3AAlignMolecules.h>

Public Member Functions
	SDM (const Conformer *prbConf=nullptr, const Conformer *refConf=nullptr, O3AConstraintVect *o3aConstraintVect=nullptr)
	SDM (const SDM &other)
SDM &	operator= (const SDM &other)
	~SDM ()=default
void	fillFromDist (double threshold, const boost::dynamic_bitset<> &refHvyAtoms, const boost::dynamic_bitset<> &prbHvyAtoms)
void	fillFromLAP (LAP &lap)
double	scoreAlignment (double(*scoringFunc)(const unsigned int, const unsigned int, void *), void *data)
void	prepareMatchWeightsVect (RDKit::MatchVectType &matchVect, RDNumeric::DoubleVector &weights, double(*weightFunc)(const unsigned int, const unsigned int, void *), void *data)
unsigned int	size ()

Detailed Description

Definition at line 187 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

SDM() [1/2]

RDKit::MolAlign::SDM::SDM ( const Conformer *  prbConf = nullptr, const Conformer *  refConf = nullptr, O3AConstraintVect *  o3aConstraintVect = nullptr  )

inline

Definition at line 190 of file O3AAlignMolecules.h.

SDM() [2/2]

RDKit::MolAlign::SDM::SDM ( const SDM &  other )

inline

Definition at line 196 of file O3AAlignMolecules.h.

~SDM()

RDKit::MolAlign::SDM::~SDM ( )

default

Member Function Documentation

fillFromDist()

void RDKit::MolAlign::SDM::fillFromDist	(	double	threshold,
		const boost::dynamic_bitset<> &	refHvyAtoms,
		const boost::dynamic_bitset<> &	prbHvyAtoms
	)

fillFromLAP()

void RDKit::MolAlign::SDM::fillFromLAP

(

LAP &

lap

)

operator=()

SDM & RDKit::MolAlign::SDM::operator= ( const SDM &  other )

inline

Definition at line 208 of file O3AAlignMolecules.h.

prepareMatchWeightsVect()

void RDKit::MolAlign::SDM::prepareMatchWeightsVect	(	RDKit::MatchVectType &	matchVect,
		RDNumeric::DoubleVector &	weights,
		double(*)(const unsigned int, const unsigned int, void *)	weightFunc,
		void *	data
	)

scoreAlignment()

double RDKit::MolAlign::SDM::scoreAlignment	(	double(*)(const unsigned int, const unsigned int, void *)	scoringFunc,
		void *	data
	)

size()

unsigned int RDKit::MolAlign::SDM::size ( )

inline

Definition at line 238 of file O3AAlignMolecules.h.

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

• O3AAlignMolecules.h