RDKit
Open-source cheminformatics and machine learning.
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A generic metric matrix calculator (e.g similarity matrix or distance matrix) More...
#include <MetricMatrixCalc.h>
Public Member Functions | |
MetricMatrixCalc () | |
Default Constructor. | |
void | setMetricFunc (double(*mFunc)(const entryType &, const entryType &, unsigned int)) |
Set the metric function. | |
void | calcMetricMatrix (const vectType &descripts, unsigned int nItems, unsigned int dim, double *distMat) |
The calculator function. | |
A generic metric matrix calculator (e.g similarity matrix or distance matrix)
This templated class needs some explanation vectType is a container that can support [] operator entryType is the type of entry that is returned by the [] operator Examples of the container include PySequenceHolder which is wrapper around a python sequence objects like lists and tuples. Examples of the entryType include a sequence of double, floats, and ExplicitBitVects
Definition at line 33 of file MetricMatrixCalc.h.
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inline |
Default Constructor.
Definition at line 38 of file MetricMatrixCalc.h.
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inline |
The calculator function.
ARGUMENTS:
descrips - vectType container with a entryType for each item nItems - the number of item in the descripts. In several cases this argument is irrelvant since vectType probably supports a size() member function, But we would like this interface to take for example a double** and correctly parse the row and columns. dim - the dimension of the sequences distMat - pointer to an array to write the distance matrix to it is assumed that the right sized array has already be allocated.
FIX: we can probably make this function create the correct sized distMat and return it to the caller, but when pushing he result out to a python array not sure how to avoid copy the entire distance matrix in that case
RETURNS:
pointer to a 1D array of doubles. Only the lower triangle elements are included in the array
Definition at line 80 of file MetricMatrixCalc.h.
References CHECK_INVARIANT.
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Set the metric function.
Set the pointer to the mertic funvtion to be used by the metric calculator
ARGUMENTS:
mFunc - pointer to the metric function
Definition at line 48 of file MetricMatrixCalc.h.