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RandomSampleAllBBs.h
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32 
33 #include <RDGeneral/export.h>
34 #ifndef RGROUP_RANDOM_SAMPLE_ALLBBS_H
35 #define RGROUP_RANDOM_SAMPLE_ALLBBS_H
36 
38 #include <boost/random.hpp>
39 #include <boost/random/uniform_int_distribution.hpp>
40 #include <sstream>
41 
42 namespace RDKit {
43 //! RandomSampleAllBBsStrategy
44 //! Randomly sample rgroup indices
45 
46 //! This is a class for randomly enumerating reagents that ensures all reagents
47 /// are sampled.
48 /*!
49  basic usage:
50 
51  \verbatim
52  std::vector<MOL_SPTR_VECT> bbs;
53  bbs.push_back( bbs_for_reactants_1 );
54  bbs.push_back( bbs_for_reactants_2 );
55 
56  RandomSampleAllBBsStrategy rgroups;
57  rgroups.initialize(rxn, bbs);
58  for(size_t i=0; i<num_samples && rgroups; ++i) {
59  MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
60  std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
61  ...
62  }
63  \endverbatim
64 
65  See EnumerationStrategyBase for more details and usage.
66 */
67 
69  : public EnumerationStrategyBase {
70  boost::uint64_t m_numPermutationsProcessed{0};
71  size_t m_offset{0};
72  size_t m_maxoffset{0};
73 
74  boost::minstd_rand m_rng;
75  std::vector<boost::random::uniform_int_distribution<>> m_distributions;
76 
77  public:
80 
81  m_rng(),
82  m_distributions() {
83  for (size_t i = 0; i < m_permutation.size(); ++i) {
84  m_distributions.emplace_back(0, m_permutation[i] - 1);
85  }
86  }
88 
90  const EnumerationTypes::BBS &) override {
91  m_distributions.clear();
92  m_permutation.resize(m_permutationSizes.size());
93  m_offset = 0;
94  m_maxoffset =
95  *std::max_element(m_permutationSizes.begin(), m_permutationSizes.end());
96  for (size_t i = 0; i < m_permutationSizes.size(); ++i) {
97  m_distributions.emplace_back(0, m_permutationSizes[i] - 1);
98  }
99 
100  m_numPermutationsProcessed = 0;
101  }
102 
103  const char *type() const override { return "RandomSampleAllBBsStrategy"; }
104 
105  //! The current permutation {r1, r2, ...}
106  const EnumerationTypes::RGROUPS &next() override {
107  if (m_offset >= m_maxoffset) {
108  for (size_t i = 0; i < m_permutation.size(); ++i) {
109  m_permutation[i] = m_distributions[i](m_rng);
110  }
111  m_offset = 0;
112  } else {
113  for (size_t i = 0; i < m_permutation.size(); ++i) {
114  m_permutation[i] = (m_permutation[i] + 1) % m_permutationSizes[i];
115  }
116  ++m_offset;
117  }
118  ++m_numPermutationsProcessed;
119 
120  return m_permutation;
121  }
122 
123  boost::uint64_t getPermutationIdx() const override {
124  return m_numPermutationsProcessed;
125  }
126 
127  operator bool() const override { return true; }
128 
129  EnumerationStrategyBase *copy() const override {
130  return new RandomSampleAllBBsStrategy(*this);
131  }
132 
133  private:
134 #ifdef RDK_USE_BOOST_SERIALIZATION
135  friend class boost::serialization::access;
136 
137  template <class Archive>
138  void save(Archive &ar, const unsigned int /*version*/) const {
139  // invoke serialization of the base class
140  ar << boost::serialization::base_object<const EnumerationStrategyBase>(
141  *this);
142  ar << m_numPermutationsProcessed;
143 
144  std::stringstream random;
145  random << m_rng;
146  std::string s = random.str();
147  ar << s;
148 
149  ar << m_offset;
150  ar << m_maxoffset;
151  }
152 
153  template <class Archive>
154  void load(Archive &ar, const unsigned int /*version*/) {
155  // invoke serialization of the base class
156  ar >> boost::serialization::base_object<EnumerationStrategyBase>(*this);
157  ar >> m_numPermutationsProcessed;
158  std::string s;
159  ar >> s;
160  std::stringstream random(s);
161  random >> m_rng;
162  ar >> m_offset;
163  ar >> m_maxoffset;
164 
165  // reset the uniform distributions
166  m_distributions.clear();
167  for (size_t i = 0; i < m_permutationSizes.size(); ++i) {
168  m_distributions.emplace_back(0, m_permutationSizes[i] - 1);
169  }
170  }
171 
172  template <class Archive>
173  void serialize(Archive &ar, const unsigned int file_version) {
174  boost::serialization::split_member(ar, *this, file_version);
175  }
176 #endif
177 };
178 } // namespace RDKit
179 
180 #ifdef RDK_USE_BOOST_SERIALIZATION
181 BOOST_CLASS_VERSION(RDKit::RandomSampleAllBBsStrategy, 1)
182 #endif
183 
184 #endif
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:121
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
EnumerationStrategyBase * copy() const override
copy the enumeration strategy complete with current state
const char * type() const override
boost::uint64_t getPermutationIdx() const override
Returns how many permutations have been processed by this strategy.
const EnumerationTypes::RGROUPS & next() override
The current permutation {r1, r2, ...}.
void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &) override
#define RDKIT_CHEMREACTIONS_EXPORT
Definition: export.h:49
std::vector< boost::uint64_t > RGROUPS
std::vector< MOL_SPTR_VECT > BBS
Std stuff.
Definition: Abbreviations.h:19