rdkit.DistanceGeometry.DistGeom

Package rdkit :: Package DistanceGeometry :: Module DistGeom |
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# Module DistGeom

    Module containing functions for basic distance geometry operations

Functions | [hide private]
DoTriangleSmoothing(...) DoTriangleSmoothing( (AtomPairsParameters)arg1) -> bool : Do triangle smoothing on a bounds matrix | source code
EmbedBoundsMatrix(...) EmbedBoundsMatrix( (AtomPairsParameters)boundsMatrix [, (int)maxIters=10 [, (bool)randomizeOnFailure=False [, (int)numZeroFail=2 [, (list)weights=[] [, (int)randomSeed=-1]]]]]) -> object : Embed a bounds matrix and return the coordinates | source code

Function Details | [hide private]

### DoTriangleSmoothing(...) | source code
    DoTriangleSmoothing( (AtomPairsParameters)arg1) -> bool :
        Do triangle smoothing on a bounds matrix

         ARGUMENTS:

            - mat: a square Numeric array of doubles containing the bounds matrix, this matrix
                   *is* modified by the smoothing

         RETURNS:

            a boolean indicating whether or not the smoothing worked.

        C++ signature :
            bool DoTriangleSmoothing(boost::python::api::object)

### EmbedBoundsMatrix(...) | source code
    EmbedBoundsMatrix( (AtomPairsParameters)boundsMatrix [, (int)maxIters=10 [, (bool)randomizeOnFailure=False [, (int)numZeroFail=2 [, (list)weights=[] [, (int)randomSeed=-1]]]]]) -> object :
        Embed a bounds matrix and return the coordinates

         ARGUMENTS:

            - boundsMatrix: a square Numeric array of doubles containing the bounds matrix, this matrix
                   should already be smoothed
            - maxIters: (optional) the maximum number of random distance matrices to try
            - randomizeOnFailure: (optional) toggles using random coords if a matrix fails to embed
            - numZeroFail: (optional) sets the number of zero eigenvalues to be considered a failure
            - weights: (optional) a sequence of 3 sequences (i,j,weight) indicating elements of
               the bounds matrix whose weights should be adjusted
            - randomSeed: (optional) sets the random number seed used for embedding

         RETURNS:

            a Numeric array of doubles with the coordinates

        C++ signature :
            _object* EmbedBoundsMatrix(boost::python::api::object [,int=10 [,bool=False [,int=2 [,boost::python::list=[] [,int=-1]]]]])