RDKit: RDNumeric::Alignments Namespace Reference

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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

  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)