RDNumeric::Alignments Namespace Reference

Functions
double RDKIT_ALIGNMENT_EXPORT	AlignPoints (const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=nullptr, bool reflect=false, unsigned int maxIterations=50)
	Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

Function Documentation

AlignPoints()

double RDKIT_ALIGNMENT_EXPORT RDNumeric::Alignments::AlignPoints	(	const RDGeom::Point3DConstPtrVect &	refPoints,
		const RDGeom::Point3DConstPtrVect &	probePoints,
		RDGeom::Transform3D &	trans,
		const DoubleVector *	weights = nullptr,
		bool	reflect = false,
		unsigned int	maxIterations = 50
	)

Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D.

Parameters

refPoints	A vector of pointers to the reference points
probePoints	A vector of pointers to the points to be aligned to the refPoints
trans	A RDGeom::Transform3D object to capture the necessary transformation
weights	A vector of weights for each of the points
reflect	Add reflection is true
maxIterations	Maximum number of iterations

Returns

The sum of squared distances between the points

Note This function returns the sum of squared distance (SSR) not the RMSD RMSD = sqrt(SSR/numPoints)