RDKit
Open-source cheminformatics and machine learning.
RDKit::MolAlign::O3A Class Reference

#include <O3AAlignMolecules.h>

Public Types

enum  AtomTypeScheme { MMFF94 = 0, CRIPPEN }
 pre-defined atom typing schemes More...
 

Public Member Functions

 O3A (ROMol &prbMol, const ROMol &refMol, void *prbProp, void *refProp, AtomTypeScheme atomTypes=MMFF94, const int prbCid=-1, const int refCid=-1, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, const MatchVectType *constraintMap=NULL, const RDNumeric::DoubleVector *constraintWeights=NULL, LAP *extLAP=NULL, MolHistogram *extPrbHist=NULL, MolHistogram *extRefHist=NULL)
 
 O3A (int(*costFunc)(const unsigned int, const unsigned int, double, void *), double(*weightFunc)(const unsigned int, const unsigned int, void *), double(*scoringFunc)(const unsigned int, const unsigned int, void *), void *data, ROMol &prbMol, const ROMol &refMol, const int prbCid, const int refCid, boost::dynamic_bitset<> *prbHvyAtoms=NULL, boost::dynamic_bitset<> *refHvyAtoms=NULL, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, O3AConstraintVect *o3aConstraintVect=NULL, ROMol *extWorkPrbMol=NULL, LAP *extLAP=NULL, MolHistogram *extPrbHist=NULL, MolHistogram *extRefHist=NULL)
 
 ~O3A ()
 
double align ()
 
double trans (RDGeom::Transform3D &trans)
 
double score ()
 
const RDKit::MatchVectTypematches ()
 
const RDNumeric::DoubleVectorweights ()
 

Detailed Description

Definition at line 272 of file O3AAlignMolecules.h.

Member Enumeration Documentation

pre-defined atom typing schemes

Enumerator
MMFF94 
CRIPPEN 

Definition at line 275 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

RDKit::MolAlign::O3A::O3A ( ROMol prbMol,
const ROMol refMol,
void *  prbProp,
void *  refProp,
AtomTypeScheme  atomTypes = MMFF94,
const int  prbCid = -1,
const int  refCid = -1,
const bool  reflect = false,
const unsigned int  maxIters = 50,
unsigned int  options = 0,
const MatchVectType constraintMap = NULL,
const RDNumeric::DoubleVector constraintWeights = NULL,
LAP extLAP = NULL,
MolHistogram extPrbHist = NULL,
MolHistogram extRefHist = NULL 
)
RDKit::MolAlign::O3A::O3A ( int(*)(const unsigned int, const unsigned int, double, void *)  costFunc,
double(*)(const unsigned int, const unsigned int, void *)  weightFunc,
double(*)(const unsigned int, const unsigned int, void *)  scoringFunc,
void *  data,
ROMol prbMol,
const ROMol refMol,
const int  prbCid,
const int  refCid,
boost::dynamic_bitset<> *  prbHvyAtoms = NULL,
boost::dynamic_bitset<> *  refHvyAtoms = NULL,
const bool  reflect = false,
const unsigned int  maxIters = 50,
unsigned int  options = 0,
O3AConstraintVect o3aConstraintVect = NULL,
ROMol extWorkPrbMol = NULL,
LAP extLAP = NULL,
MolHistogram extPrbHist = NULL,
MolHistogram extRefHist = NULL 
)
RDKit::MolAlign::O3A::~O3A ( )
inline

Definition at line 294 of file O3AAlignMolecules.h.

Member Function Documentation

double RDKit::MolAlign::O3A::align ( )
const RDKit::MatchVectType* RDKit::MolAlign::O3A::matches ( )
inline

Definition at line 305 of file O3AAlignMolecules.h.

double RDKit::MolAlign::O3A::score ( )
inline

Definition at line 304 of file O3AAlignMolecules.h.

double RDKit::MolAlign::O3A::trans ( RDGeom::Transform3D trans)

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