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=nullptr, const RDNumeric::DoubleVector *constraintWeights=nullptr, LAP *extLAP=nullptr, MolHistogram *extPrbHist=nullptr, MolHistogram *extRefHist=nullptr)
	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, const boost::dynamic_bitset<> &prbHvyAtoms, const boost::dynamic_bitset<> &refHvyAtoms, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, O3AConstraintVect *o3aConstraintVect=nullptr, ROMol *extWorkPrbMol=nullptr, LAP *extLAP=nullptr, MolHistogram *extPrbHist=nullptr, MolHistogram *extRefHist=nullptr)
	~O3A ()
double	align ()
double	trans (RDGeom::Transform3D &trans)
double	score ()
const RDKit::MatchVectType *	matches ()
const RDNumeric::DoubleVector *	weights ()

Detailed Description

Definition at line 274 of file O3AAlignMolecules.h.

Member Enumeration Documentation

AtomTypeScheme

enum RDKit::MolAlign::O3A::AtomTypeScheme

pre-defined atom typing schemes

Enumerator
MMFF94
CRIPPEN

Definition at line 277 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 = nullptr,
		const RDNumeric::DoubleVector *	constraintWeights = nullptr,
		LAP *	extLAP = nullptr,
		MolHistogram *	extPrbHist = nullptr,
		MolHistogram *	extRefHist = nullptr
	)

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,
		const boost::dynamic_bitset<> &	prbHvyAtoms,
		const boost::dynamic_bitset<> &	refHvyAtoms,
		const bool	reflect = false,
		const unsigned int	maxIters = 50,
		unsigned int	options = 0,
		O3AConstraintVect *	o3aConstraintVect = nullptr,
		ROMol *	extWorkPrbMol = nullptr,
		LAP *	extLAP = nullptr,
		MolHistogram *	extPrbHist = nullptr,
		MolHistogram *	extRefHist = nullptr
	)

~O3A()

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

inline

Definition at line 296 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 307 of file O3AAlignMolecules.h.

score()

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

inline

Definition at line 306 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 308 of file O3AAlignMolecules.h.

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

• O3AAlignMolecules.h