34 #ifndef RGROUP_RANDOM_SAMPLE_H
35 #define RGROUP_RANDOM_SAMPLE_H
38 #include <boost/random.hpp>
39 #include <boost/random/uniform_int_distribution.hpp>
67 boost::uint64_t m_numPermutationsProcessed{};
68 boost::minstd_rand m_rng;
69 std::vector<boost::random::uniform_int_distribution<>> m_distributions;
77 for (
size_t i = 0; i < m_permutation.size(); ++i) {
78 m_distributions.emplace_back(0, m_permutation[i] - 1);
86 m_distributions.clear();
87 for (
size_t i = 0; i < m_permutationSizes.size(); ++i) {
88 m_distributions.emplace_back(
89 0, m_permutationSizes[i] - 1);
92 m_numPermutationsProcessed = 0;
95 virtual const char *
type()
const {
return "RandomSampleStrategy"; }
99 for (
size_t i = 0; i < m_permutation.size(); ++i) {
100 m_permutation[i] = m_distributions[i](m_rng);
103 ++m_numPermutationsProcessed;
105 return m_permutation;
109 return m_numPermutationsProcessed;
112 virtual operator bool()
const {
return true; }
119 #ifdef RDK_USE_BOOST_SERIALIZATION
120 friend class boost::serialization::access;
122 template <
class Archive>
123 void save(Archive &ar,
const unsigned int )
const {
125 ar << boost::serialization::base_object<const EnumerationStrategyBase>(
127 ar << m_numPermutationsProcessed;
129 std::stringstream random;
131 std::string s = random.str();
135 template <
class Archive>
136 void load(Archive &ar,
const unsigned int ) {
138 ar >> boost::serialization::base_object<EnumerationStrategyBase>(*
this);
139 ar >> m_numPermutationsProcessed;
142 std::stringstream random(s);
146 m_distributions.clear();
147 for (
size_t i = 0; i < m_permutationSizes.size(); ++i) {
148 m_distributions.emplace_back(
149 0, m_permutationSizes[i] - 1);
153 template <
class Archive>
154 void serialize(Archive &ar,
const unsigned int file_version) {
155 boost::serialization::split_member(ar, *
this, file_version);
161 #ifdef RDK_USE_BOOST_SERIALIZATION
This is a class for storing and applying general chemical reactions.
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
This is a class for fully randomly sampling reagents.
virtual void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &)
virtual const EnumerationTypes::RGROUPS & next()
The current permutation {r1, r2, ...}.
virtual const char * type() const
virtual boost::uint64_t getPermutationIdx() const
Returns how many permutations have been processed by this strategy.
EnumerationStrategyBase * copy() const
copy the enumeration strategy complete with current state
#define RDKIT_CHEMREACTIONS_EXPORT
std::vector< boost::uint64_t > RGROUPS
std::vector< MOL_SPTR_VECT > BBS