mirror of
https://github.com/rdkit/rdkit.git
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8884e6e6ef
* fix descriptors * fix filtercatalog wrapping * fix Chem reaction enumeration * register shared_ptr * change order of declarations * fixleaks in SimDivPickers * Manage ptr arrays in ForceField/BFGSOpt
260 lines
11 KiB
C++
260 lines
11 KiB
C++
//
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// Copyright (C) 2003-2017 Greg Landrum and Rational Discovery LLC
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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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 <RDBoost/python.h>
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#include <RDBoost/Wrap.h>
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#include <RDBoost/boost_numpy.h>
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#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
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#include <numpy/arrayobject.h>
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#include <map>
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#include "PickerHelpers.h"
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#include <DataStructs/BitVects.h>
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#include <DataStructs/BitOps.h>
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#include <SimDivPickers/DistPicker.h>
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#include <SimDivPickers/MaxMinPicker.h>
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#include <SimDivPickers/HierarchicalClusterPicker.h>
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#include <iostream>
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#include <utility>
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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, python::object distMat,
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int poolSize, int pickSize,
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python::object firstPicks, int seed) {
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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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if (!PyArray_Check(distMat.ptr())) {
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throw ValueErrorException("distance mat argument must be a numpy matrix");
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}
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PyArrayObject *copy;
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copy = (PyArrayObject *)PyArray_ContiguousFromObject(distMat.ptr(),
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NPY_DOUBLE, 1, 1);
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auto *dMat = (double *)PyArray_DATA(copy);
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RDKit::INT_VECT firstPickVect;
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for (unsigned int i = 0;
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i < python::extract<unsigned int>(firstPicks.attr("__len__")()); ++i) {
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firstPickVect.push_back(python::extract<int>(firstPicks[i]));
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}
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RDKit::INT_VECT res;
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try {
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res = picker->pick(dMat, poolSize, pickSize, firstPickVect, seed);
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} catch (...) {
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Py_DECREF(copy);
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throw;
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}
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Py_DECREF(copy);
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return res;
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}
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namespace {
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template <typename T>
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void LazyMaxMinHelper(MaxMinPicker *picker, T functor, unsigned int poolSize,
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unsigned int pickSize, python::object firstPicks,
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int seed, RDKit::INT_VECT &res, double &threshold) {
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RDKit::INT_VECT firstPickVect;
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for (unsigned int i = 0;
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i < python::extract<unsigned int>(firstPicks.attr("__len__")()); ++i) {
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firstPickVect.push_back(python::extract<int>(firstPicks[i]));
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}
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res = picker->lazyPick(functor, poolSize, pickSize, firstPickVect, seed,
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threshold);
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}
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} // end of anonymous namespace
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RDKit::INT_VECT LazyMaxMinPicks(MaxMinPicker *picker, python::object distFunc,
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int poolSize, int pickSize,
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python::object firstPicks, int seed,
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python::object useCache) {
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if (useCache != python::object()) {
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BOOST_LOG(rdWarningLog)
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<< "the useCache argument is deprecated and ignored" << std::endl;
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}
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pyobjFunctor functor(distFunc);
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RDKit::INT_VECT res;
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double threshold = -1.;
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LazyMaxMinHelper(picker, functor, poolSize, pickSize, firstPicks, seed, res,
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threshold);
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return res;
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}
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python::tuple LazyMaxMinPicksWithThreshold(
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MaxMinPicker *picker, python::object distFunc, int poolSize, int pickSize,
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double threshold, python::object firstPicks, int seed) {
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pyobjFunctor functor(distFunc);
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RDKit::INT_VECT res;
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LazyMaxMinHelper(picker, functor, poolSize, pickSize, firstPicks, seed, res,
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threshold);
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return python::make_tuple(res, threshold);
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}
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RDKit::INT_VECT LazyVectorMaxMinPicks(MaxMinPicker *picker, python::object objs,
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int poolSize, int pickSize,
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python::object firstPicks, int seed,
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python::object useCache) {
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if (useCache != python::object()) {
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BOOST_LOG(rdWarningLog)
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<< "the useCache argument is deprecated and ignored" << std::endl;
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}
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std::vector<const ExplicitBitVect *> bvs(poolSize);
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for (int i = 0; i < poolSize; ++i) {
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bvs[i] = python::extract<const ExplicitBitVect *>(objs[i]);
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}
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pyBVFunctor<ExplicitBitVect> functor(bvs, TANIMOTO);
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RDKit::INT_VECT res;
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double threshold = -1.;
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LazyMaxMinHelper(picker, functor, poolSize, pickSize, firstPicks, seed, res,
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threshold);
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return res;
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}
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python::tuple LazyVectorMaxMinPicksWithThreshold(
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MaxMinPicker *picker, python::object objs, int poolSize, int pickSize,
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double threshold, python::object firstPicks, int seed) {
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std::vector<const ExplicitBitVect *> bvs(poolSize);
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for (int i = 0; i < poolSize; ++i) {
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bvs[i] = python::extract<const ExplicitBitVect *>(objs[i]);
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}
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pyBVFunctor<ExplicitBitVect> functor(bvs, TANIMOTO);
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RDKit::INT_VECT res;
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LazyMaxMinHelper(picker, functor, poolSize, pickSize, firstPicks, seed, res,
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threshold);
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return python::make_tuple(res, threshold);
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}
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} // end of namespace RDPickers
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struct MaxMin_wrap {
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static void wrap() {
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python::class_<RDPickers::MaxMinPicker>(
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"MaxMinPicker",
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"A class for diversity picking of items using the MaxMin Algorithm\n")
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.def("Pick", RDPickers::MaxMinPicks,
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(python::arg("self"), python::arg("distMat"),
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python::arg("poolSize"), python::arg("pickSize"),
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python::arg("firstPicks") = python::tuple(),
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python::arg("seed") = -1),
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"Pick a subset of items from a pool of items using the MaxMin "
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"Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), "
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"598-604 \n\n"
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"ARGUMENTS:\n"
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" - distMat: 1D distance matrix (only the lower triangle "
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"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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" - firstPicks: (optional) the first items to be picked (seeds "
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"the list)\n"
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" - seed: (optional) seed for the random number generator\n")
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.def("LazyPick", RDPickers::LazyMaxMinPicks,
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(python::arg("self"), python::arg("distFunc"),
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python::arg("poolSize"), python::arg("pickSize"),
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python::arg("firstPicks") = python::tuple(),
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python::arg("seed") = -1,
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python::arg("useCache") = python::object()),
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"Pick a subset of items from a pool of items using the MaxMin "
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"Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), "
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"598-604 \n"
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"ARGUMENTS:\n\n"
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" - distFunc: a function that should take two indices and return "
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"the\n"
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" distance between those two points.\n"
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" NOTE: the implementation caches distance values, "
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"so the\n"
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" client code does not need to do so; indeed, it "
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"should not.\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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" - firstPicks: (optional) the first items to be picked (seeds "
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"the list)\n"
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" - seed: (optional) seed for the random number generator\n"
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" - useCache: IGNORED\n")
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.def("LazyBitVectorPick", RDPickers::LazyVectorMaxMinPicks,
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(python::arg("self"), python::arg("objects"),
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python::arg("poolSize"), python::arg("pickSize"),
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python::arg("firstPicks") = python::tuple(),
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python::arg("seed") = -1,
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python::arg("useCache") = python::object()),
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"Pick a subset of items from a pool of bit vectors using the "
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"MaxMin Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), "
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"598-604 \n"
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"ARGUMENTS:\n\n"
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" - vectors: a sequence of the bit vectors that should be picked "
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"from.\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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" - firstPicks: (optional) the first items to be picked (seeds "
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"the list)\n"
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" - seed: (optional) seed for the random number generator\n"
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" - useCache: IGNORED.\n")
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.def("LazyPickWithThreshold", RDPickers::LazyMaxMinPicksWithThreshold,
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(python::arg("self"), python::arg("distFunc"),
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python::arg("poolSize"), python::arg("pickSize"),
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python::arg("threshold"),
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python::arg("firstPicks") = python::tuple(),
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python::arg("seed") = -1),
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"Pick a subset of items from a pool of items using the MaxMin "
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"Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), "
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"598-604 \n"
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"ARGUMENTS:\n\n"
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" - distFunc: a function that should take two indices and return "
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"the\n"
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" distance between those two points.\n"
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" NOTE: the implementation caches distance values, "
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"so the\n"
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" client code does not need to do so; indeed, it "
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"should not.\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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" - threshold: stop picking when the distance goes below this "
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"value\n"
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" - firstPicks: (optional) the first items to be picked (seeds "
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"the list)\n"
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" - seed: (optional) seed for the random number generator\n")
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.def("LazyBitVectorPickWithThreshold",
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RDPickers::LazyVectorMaxMinPicksWithThreshold,
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(python::arg("self"), python::arg("objects"),
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python::arg("poolSize"), python::arg("pickSize"),
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python::arg("threshold"),
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python::arg("firstPicks") = python::tuple(),
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python::arg("seed") = -1),
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"Pick a subset of items from a pool of bit vectors using the "
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"MaxMin Algorithm\n"
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"Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), "
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"598-604 \n"
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"ARGUMENTS:\n\n"
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" - vectors: a sequence of the bit vectors that should be picked "
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"from.\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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" - threshold: stop picking when the distance goes below this "
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"value\n"
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" - firstPicks: (optional) the first items to be picked (seeds "
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"the list)\n"
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" - seed: (optional) seed for the random number generator\n");
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};
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};
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void wrap_maxminpick() { MaxMin_wrap::wrap(); }
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