RDKit
Open-source cheminformatics and machine learning.
FilterMatcherBase.h
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31 
32 #ifndef __RD_FILTER_MATCHER_BASE_H__
33 #define __RD_FILTER_MATCHER_BASE_H__
34 #include <GraphMol/RDKitBase.h>
36 
37 #ifdef RDK_USE_BOOST_SERIALIZATION
39 #include <boost/archive/text_oarchive.hpp>
40 #include <boost/archive/text_iarchive.hpp>
41 #include <boost/serialization/assume_abstract.hpp>
42 #include <boost/enable_shared_from_this.hpp>
44 #endif // RDK_USE_BOOST_SERIALIZATION
45 
46 namespace RDKit {
47 
48 class FilterMatcherBase; // Forward declaration
49 
50 //! Holds the atomPairs matched by the underlying matcher
51 struct FilterMatch {
52  boost::shared_ptr<FilterMatcherBase> filterMatch;
54 
55  FilterMatch(boost::shared_ptr<FilterMatcherBase> filter,
56  MatchVectType atomPairs)
57  : filterMatch(filter), atomPairs(atomPairs) {}
58 
60  : filterMatch(rhs.filterMatch), atomPairs(rhs.atomPairs) {}
61 
62  bool operator==(const FilterMatch &rhs) {
63  return (filterMatch.get() == rhs.filterMatch.get() &&
64  atomPairs == rhs.atomPairs);
65  }
66 };
67 
68 extern const char *DEFAULT_FILTERMATCHERBASE_NAME;
70  : public boost::enable_shared_from_this<FilterMatcherBase> {
71  //------------------------------------
72  //! Virtual API for filter matching
73  std::string d_filterName;
74 
75  public:
76  FilterMatcherBase(const std::string &name = DEFAULT_FILTERMATCHERBASE_NAME)
77  : boost::enable_shared_from_this<FilterMatcherBase>(),
78  d_filterName(name) {}
79 
81  : boost::enable_shared_from_this<FilterMatcherBase>(),
82  d_filterName(rhs.d_filterName) {}
83 
84  virtual ~FilterMatcherBase() {}
85 
86  virtual bool isValid() const = 0;
87 
88  virtual std::string getName() const { return d_filterName; }
89  //------------------------------------
90  //! getMatches
91  /*!
92  Match the filter against a molecule
93 
94  \param mol readonly const molecule being searched
95  \param matches output vector of atom index matches found in the molecule
96  */
97 
98  virtual bool getMatches(const ROMol &mol,
99  std::vector<FilterMatch> &matchVect) const = 0;
100 
101  //------------------------------------
102  //! hasMatches
103  /*!
104  Does the given molecule contain this filter pattern
105 
106  \param mol readonly const molecule being searched
107  */
108 
109  virtual bool hasMatch(const ROMol &mol) const = 0;
110 
111  //------------------------------------
112  //! Clone
113  // Clones the current FilterMatcherBase into one that
114  // can be passed around safely.
115  virtual boost::shared_ptr<FilterMatcherBase> Clone() const = 0;
116 
117  private:
118 #ifdef RDK_USE_BOOST_SERIALIZATION
119  friend class boost::serialization::access;
120  template <class Archive>
121  void serialize(Archive &ar, const unsigned int version) {
122  RDUNUSED_PARAM(version);
123  ar &d_filterName;
124  }
125 #endif
126 };
127 
128 #ifdef RDK_USE_BOOST_SERIALIZATION
129 BOOST_SERIALIZATION_ASSUME_ABSTRACT(FilterMatcherBase)
130 #endif
131 }
132 #endif
Definition: RDLog.h:18
virtual std::string getName() const
const char * DEFAULT_FILTERMATCHERBASE_NAME
FilterMatcherBase(const std::string &name=DEFAULT_FILTERMATCHERBASE_NAME)
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
Holds the atomPairs matched by the underlying matcher.
boost::shared_ptr< FilterMatcherBase > filterMatch
bool operator==(const FilterMatch &rhs)
pulls in the core RDKit functionality
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
MatchVectType atomPairs
FilterMatch(const FilterMatch &rhs)
FilterMatcherBase(const FilterMatcherBase &rhs)
FilterMatch(boost::shared_ptr< FilterMatcherBase > filter, MatchVectType atomPairs)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
#define RDUNUSED_PARAM(x)
Definition: Invariant.h:190