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62 lines
1.9 KiB
C++
Executable File
62 lines
1.9 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#define NO_IMPORT_ARRAY
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#define PY_ARRAY_UNIQUE_SYMBOL rdpicker_array_API
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#include <boost/python.hpp>
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#include <RDBoost/Wrap.h>
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#include "Numeric/arrayobject.h"
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#include <SimDivPickers/DistPicker.h>
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#include <SimDivPickers/MaxMinPicker.h>
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#include <iostream>
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namespace python = boost::python;
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namespace RDPickers {
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// REVIEW: the poolSize can be pulled from the numeric array
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RDKit::INT_VECT MaxMinPicks(MaxMinPicker *picker,
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python::numeric::array &distMat,
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int poolSize,
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int pickSize) {
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if(pickSize>=poolSize){
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throw ValueErrorException("pickSize must be less than poolSize");
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}
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PyArrayObject *copy;
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copy = (PyArrayObject *)PyArray_ContiguousFromObject(distMat.ptr(),
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PyArray_DOUBLE, 1,1);
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double *dMat = (double *)copy->data;
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RDKit::INT_VECT res=picker->pick(dMat, poolSize, pickSize);
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Py_DECREF(copy);
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return res;
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}
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struct MaxMin_wrap {
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static void wrap() {
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python::class_<MaxMinPicker>("MaxMinPicker",
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"A class for diversity picking of items using the MaxMin Algorithm\n")
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.def("Pick", MaxMinPicks,
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"Pick a subset of items from a pool of items using the MaxMin Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 \n"
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"ARGUMENTS:\n\n"
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" - distMat: 1D distance matrix (only the lower triangle elements)\n"
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" - poolSize: number of items in the pool\n"
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" - pickSize: number of items to pick from the pool\n")
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;
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};
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};
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}
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void wrap_maxminpick() {
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RDPickers::MaxMin_wrap::wrap();
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}
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