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)boundsMatrix [, (float)tol=0.0]) -> bool : Do triangle smoothing on a bounds matrix
 
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
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

DoTriangleSmoothing(...)

 

DoTriangleSmoothing( (AtomPairsParameters)boundsMatrix [, (float)tol=0.0]) -> 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 [,double=0.0])

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
    
     
     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]]]]])