rdkit.Numerics.rdAlignment module

Module containing functions to align pairs of points in 3D

rdkit.Numerics.rdAlignment.GetAlignmentTransform((AtomPairsParameters)refPoints, (AtomPairsParameters)probePoints[, (AtomPairsParameters)weights=[][, (bool)reflect=False[, (int)maxIterations=50]]]) → object :

Compute the optimal alignment (minimum RMSD) between two set of points

ARGUMENTS:

  • refPointsreference points specified as a N by 3 Numeric array or

    sequence of 3-sequences or sequence of Point3Ds

  • probePointsprobe points to align to reference points - same format

    restrictions as reference points apply here

  • weights : optional numeric vector or list of weights to associate to each pair of points

  • reflect : reflect the probe points before attempting alignment

  • maxIteration : maximum number of iterations to try to minimize RMSD

RETURNS:

a 2-tuple:

  • SSD value for the alignment

  • the 4x4 transform matrix, as a Numeric array

C++ signature :

_object* GetAlignmentTransform(boost::python::api::object,boost::python::api::object [,boost::python::api::object=[] [,bool=False [,unsigned int=50]]])