RDKit
Open-source cheminformatics and machine learning.
RDNumeric::Alignments Namespace Reference

Functions

double AlignPoints (const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=0, bool reflect=false, unsigned int maxIterations=50)
 Compute an optimal alignment (minimum sum of squared distance) More...
 

Function Documentation

double RDNumeric::Alignments::AlignPoints ( const RDGeom::Point3DConstPtrVect refPoints,
const RDGeom::Point3DConstPtrVect probePoints,
RDGeom::Transform3D trans,
const DoubleVector weights = 0,
bool  reflect = false,
unsigned int  maxIterations = 50 
)

Compute an optimal alignment (minimum sum of squared distance)

two sets of points in 3D

Parameters
refPointsA vector of pointers to the reference points
probePointsA vector of pointers to the points to be aligned to the refPoints
transA RDGeom::Transform3D object to capture the necessary transformation
weightsA vector of weights for each of the points
reflectAdd reflection is true
maxIterationsMaximum 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)