rdkit.Numerics.rdAlignment

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]
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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]]])