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() : filterMatch(), atomPairs() {}
56  FilterMatch(boost::shared_ptr<FilterMatcherBase> filter,
57  MatchVectType atomPairs)
58  : filterMatch(filter), atomPairs(atomPairs) {}
59 
61  : filterMatch(rhs.filterMatch), atomPairs(rhs.atomPairs) {}
62 
63  bool operator==(const FilterMatch &rhs) const {
64  return (filterMatch.get() == rhs.filterMatch.get() &&
65  atomPairs == rhs.atomPairs);
66  }
67 
68  bool operator!=(const FilterMatch &rhs) const {
69  return !(filterMatch.get() == rhs.filterMatch.get() &&
70  atomPairs == rhs.atomPairs);
71  }
72 
73 };
74 
75 extern const char *DEFAULT_FILTERMATCHERBASE_NAME;
77  : public boost::enable_shared_from_this<FilterMatcherBase> {
78  //------------------------------------
79  //! Virtual API for filter matching
80  std::string d_filterName;
81 
82  public:
83  FilterMatcherBase(const std::string &name = DEFAULT_FILTERMATCHERBASE_NAME)
84  : boost::enable_shared_from_this<FilterMatcherBase>(),
85  d_filterName(name) {}
86 
88  : boost::enable_shared_from_this<FilterMatcherBase>(),
89  d_filterName(rhs.d_filterName) {}
90 
91  virtual ~FilterMatcherBase() {}
92 
93  virtual bool isValid() const = 0;
94 
95  virtual std::string getName() const { return d_filterName; }
96  //------------------------------------
97  //! getMatches
98  /*!
99  Match the filter against a molecule
100 
101  \param mol readonly const molecule being searched
102  \param matches output vector of atom index matches found in the molecule
103  */
104 
105  virtual bool getMatches(const ROMol &mol,
106  std::vector<FilterMatch> &matchVect) const = 0;
107 
108  //------------------------------------
109  //! hasMatches
110  /*!
111  Does the given molecule contain this filter pattern
112 
113  \param mol readonly const molecule being searched
114  */
115 
116  virtual bool hasMatch(const ROMol &mol) const = 0;
117 
118  //------------------------------------
119  //! Clone - deprecated
120  // Clones the current FilterMatcherBase into one that
121  // can be passed around safely.
122  virtual boost::shared_ptr<FilterMatcherBase> Clone() const {
123  BOOST_LOG(rdWarningLog) << "FilterMatcherBase::Clone is deprecated, use copy instead" << std::endl;
124  return copy();
125  }
126 
127  //------------------------------------
128  //! copy
129  // copies the current FilterMatcherBase into one that
130  // can be passed around safely.
131  virtual boost::shared_ptr<FilterMatcherBase> copy() const = 0;
132 
133  private:
134 #ifdef RDK_USE_BOOST_SERIALIZATION
135  friend class boost::serialization::access;
136  template <class Archive>
137  void serialize(Archive &ar, const unsigned int version) {
138  RDUNUSED_PARAM(version);
139  ar &d_filterName;
140  }
141 #endif
142 };
143 
144 #ifdef RDK_USE_BOOST_SERIALIZATION
145 BOOST_SERIALIZATION_ASSUME_ABSTRACT(FilterMatcherBase)
146 #endif
147 }
148 #endif
virtual std::string getName() const
virtual boost::shared_ptr< FilterMatcherBase > Clone() const
Clone - deprecated.
Definition: RDLog.h:20
#define BOOST_LOG(__arg__)
Definition: RDLog.h:87
const char * DEFAULT_FILTERMATCHERBASE_NAME
bool operator==(const FilterMatch &rhs) const
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
pulls in the core RDKit functionality
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
boost::logging::rdLogger * rdWarningLog
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:29
#define RDUNUSED_PARAM(x)
Definition: Invariant.h:194
bool operator!=(const FilterMatch &rhs) const