RDKit
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CartesianProduct.h
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32 
33 #ifndef CARTESIANPRODUCT_H
34 #define CARTESIANPRODUCT_H
35 
37 
38 namespace RDKit {
39 //! This is a class for enumerating reagents using Cartesian Products of
40 // reagents.
41 /*!
42  CartesianProductStrategy produces a standard walk through all possible
43  reagent combinations:
44 
45  (0,0,0), (1,0,0), (2,0,0) ...
46 
47  basic usage:
48 
49  \verbatim
50  std::vector<MOL_SPTR_VECT> bbs;
51  bbs.push_back( bbs_for_reactants_1 );
52  bbs.push_back( bbs_for_reactants_2 );
53 
54  RGRUOPS num_bbs;
55  num_bbs.push_back(bbs[0].size());
56  num_bbs.push_back(bbs[1].size());
57 
58  CartesianProductStrategy rgroups(num_bbs);
59  for(size_t i=0; i<num_samples && rgroups; ++i) {
60  MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
61  std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
62  ...
63  }
64  \endverbatim
65 
66 See EnumerationStrategyBase for more details and usage.
67 */
68 
70  size_t m_numPermutationsProcessed;
71 
72  public:
74  : EnumerationStrategyBase(), m_numPermutationsProcessed() {}
75 
77 
79  m_numPermutationsProcessed = 0;
80  }
81 
82  virtual const char *type() const { return "CartesianProductStrategy"; }
83 
84  //! The current permutation {r1, r2, ...}
85  virtual const EnumerationTypes::RGROUPS &next() {
86  if (m_numPermutationsProcessed) {
87  increment();
88  } else
89  ++m_numPermutationsProcessed;
90 
91  return m_permutation;
92  }
93 
94  virtual boost::uint64_t getPermutationIdx() const {
95  return m_numPermutationsProcessed; }
96 
97  virtual operator bool() const { return hasNext(); }
98 
100  return new CartesianProductStrategy(*this);
101  }
102 
103  private:
104  void increment() {
105  next(0);
106  ++m_numPermutationsProcessed;
107  }
108 
109  bool hasNext() const {
110  // Fix me -> use multiprecision int here???
112  m_numPermutationsProcessed < rdcast<size_t>(m_numPermutations)) {
113  return true;
114  } else {
115  return false;
116  }
117  }
118 
119  void next(size_t rowToIncrement) {
120  if (!hasNext()) return;
121  m_permutation[rowToIncrement] += 1;
122  size_t max_index_of_row = m_permutationSizes[rowToIncrement] - 1;
123  if (m_permutation[rowToIncrement] > max_index_of_row) {
124  m_permutation[rowToIncrement] = 0;
125  next(rowToIncrement + 1);
126  }
127  }
128 
129  private:
130 #ifdef RDK_USE_BOOST_SERIALIZATION
131  friend class boost::serialization::access;
132  template <class Archive>
133  void serialize(Archive &ar, const unsigned int /*version*/) {
134  ar &boost::serialization::base_object<EnumerationStrategyBase>(*this);
135  ar &m_numPermutationsProcessed;
136  }
137 #endif
138 };
139 }
140 
141 #ifdef RDK_USE_BOOST_SERIALIZATION
142 BOOST_CLASS_VERSION(RDKit::CartesianProductStrategy, 1)
143 #endif
144 
145 #endif
virtual boost::uint64_t getPermutationIdx() const
Returns how many permutations have been processed by this strategy.
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:116
static const boost::uint64_t EnumerationOverflow
EnumerationTypes::RGROUPS m_permutation
std::vector< MOL_SPTR_VECT > BBS
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
virtual const EnumerationTypes::RGROUPS & next()
The current permutation {r1, r2, ...}.
std::vector< boost::uint64_t > RGROUPS
This is a class for enumerating reagents using Cartesian Products of.
virtual void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &)
EnumerationTypes::RGROUPS m_permutationSizes
virtual const char * type() const
EnumerationStrategyBase * copy() const
copy the enumeration strategy complete with current state