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

#include <O3AAlignMolecules.h>

Public Member Functions

 LAP (unsigned int dim)
 
 ~LAP ()
 
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 146 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

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

Definition at line 148 of file O3AAlignMolecules.h.

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

Definition at line 158 of file O3AAlignMolecules.h.

Member Function Documentation

void RDKit::MolAlign::LAP::computeCostMatrix ( const ROMol prbMol,
const MolHistogram prbHist,
const ROMol refMol,
const MolHistogram refHist,
O3AConstraintVect o3aConstraintVect,
int(*)(const unsigned int, const unsigned int, double, void *)  costFunc,
void *  data,
const unsigned int  n_bins = O3_MAX_H_BINS 
)
void RDKit::MolAlign::LAP::computeMinCostPath ( const int  dim)
int RDKit::MolAlign::LAP::getCost ( const unsigned int  i,
const unsigned int  j 
)
inline

Definition at line 159 of file O3AAlignMolecules.h.

References PRECONDITION.

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

Definition at line 164 of file O3AAlignMolecules.h.

References PRECONDITION.


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