Package rdkit :: Package Numerics :: Module rdAlignment
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Module rdAlignment

Module containing functions to align pairs of points in 3D

Functions [hide private]
 
GetAlignmentTransform(...)
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
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

GetAlignmentTransform(...)

 

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:
    
        - refPoints : reference points sepcified as a N by 3 Numeric array or 
                      sequence of 3-sequences or sequence of Point3Ds 
        - probePoints : probe 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]]])