RDKit
Open-source cheminformatics and machine learning.
RDKit::MolAlign::SDM Class Reference

#include <O3AAlignMolecules.h>

Public Member Functions

 SDM (const Conformer *prbConf=NULL, const Conformer *refConf=NULL, O3AConstraintVect *o3aConstraintVect=NULL)
 
 SDM (const SDM &other)
 
SDMoperator= (const SDM &other)
 
 ~SDM ()
 
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 188 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

RDKit::MolAlign::SDM::SDM ( const Conformer prbConf = NULL,
const Conformer refConf = NULL,
O3AConstraintVect o3aConstraintVect = NULL 
)
inline

Definition at line 191 of file O3AAlignMolecules.h.

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

Definition at line 197 of file O3AAlignMolecules.h.

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

Definition at line 223 of file O3AAlignMolecules.h.

Member Function Documentation

void RDKit::MolAlign::SDM::fillFromDist ( double  threshold,
const boost::dynamic_bitset<> &  refHvyAtoms,
const boost::dynamic_bitset<> &  prbHvyAtoms 
)
void RDKit::MolAlign::SDM::fillFromLAP ( LAP lap)
SDM& RDKit::MolAlign::SDM::operator= ( const SDM other)
inline

Definition at line 209 of file O3AAlignMolecules.h.

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

Definition at line 236 of file O3AAlignMolecules.h.


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