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::MatchVectType *	matches ()
const RDNumeric::DoubleVector *	weights ()

Detailed Description

Definition at line 272 of file O3AAlignMolecules.h.

Member Enumeration Documentation

AtomTypeScheme

enum RDKit::MolAlign::O3A::AtomTypeScheme

pre-defined atom typing schemes

Enumerator
MMFF94
CRIPPEN

Definition at line 275 of file O3AAlignMolecules.h.

Constructor & Destructor Documentation

O3A() [1/2]

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
	)

O3A() [2/2]

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
	)

~O3A()

RDKit::MolAlign::O3A::~O3A ( )

inline

Definition at line 294 of file O3AAlignMolecules.h.

Member Function Documentation

align()

double RDKit::MolAlign::O3A::align

(

)

matches()

const RDKit::MatchVectType* RDKit::MolAlign::O3A::matches ( )

inline

Definition at line 305 of file O3AAlignMolecules.h.

score()

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

inline

Definition at line 304 of file O3AAlignMolecules.h.

trans()

double RDKit::MolAlign::O3A::trans

(

RDGeom::Transform3D &

trans

)

weights()

const RDNumeric::DoubleVector* RDKit::MolAlign::O3A::weights ( )

inline

Definition at line 306 of file O3AAlignMolecules.h.

References RDKit::MolAlign::getO3AForProbeConfs(), MMFF94, RDKit::MolAlign::o3aCrippenCostFunc(), RDKit::MolAlign::o3aCrippenScoringFunc(), RDKit::MolAlign::o3aCrippenWeightFunc(), RDKit::MolAlign::o3aMMFFCostFunc(), RDKit::MolAlign::o3aMMFFScoringFunc(), RDKit::MolAlign::o3aMMFFWeightFunc(), RDKit::MolAlign::O3AFuncData::prbProp, RDKit::MolAlign::randomTransform(), RDKit::MolAlign::reflect(), and RDKit::MolAlign::O3AFuncData::refProp.

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

• O3AAlignMolecules.h