RDKit
Open-source cheminformatics and machine learning.
FilterMatcherBase.h
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31 
32 #include <RDGeneral/export.h>
33 #ifndef __RD_FILTER_MATCHER_BASE_H__
34 #define __RD_FILTER_MATCHER_BASE_H__
35 #include <GraphMol/RDKitBase.h>
37 
38 #ifdef RDK_USE_BOOST_SERIALIZATION
40 #include <boost/archive/text_oarchive.hpp>
41 #include <boost/archive/text_iarchive.hpp>
42 #include <boost/serialization/assume_abstract.hpp>
43 #include <boost/enable_shared_from_this.hpp>
45 #endif // RDK_USE_BOOST_SERIALIZATION
46 
47 namespace RDKit {
48 
49 class FilterMatcherBase; // Forward declaration
50 
51 //! Holds the atomPairs matched by the underlying matcher
53  boost::shared_ptr<FilterMatcherBase> filterMatch;
55 
56  FilterMatch() : filterMatch(), atomPairs() {}
57  FilterMatch(boost::shared_ptr<FilterMatcherBase> filter,
58  MatchVectType atomPairs)
59  : filterMatch(filter), atomPairs(atomPairs) {}
60 
62  : filterMatch(rhs.filterMatch), atomPairs(rhs.atomPairs) {}
63 
64  bool operator==(const FilterMatch &rhs) const {
65  return (filterMatch.get() == rhs.filterMatch.get() &&
66  atomPairs == rhs.atomPairs);
67  }
68 
69  bool operator!=(const FilterMatch &rhs) const {
70  return !(filterMatch.get() == rhs.filterMatch.get() &&
71  atomPairs == rhs.atomPairs);
72  }
73 
74 };
75 
78  : public boost::enable_shared_from_this<FilterMatcherBase> {
79  //------------------------------------
80  //! Virtual API for filter matching
81  std::string d_filterName;
82 
83  public:
84  FilterMatcherBase(const std::string &name = DEFAULT_FILTERMATCHERBASE_NAME)
85  : boost::enable_shared_from_this<FilterMatcherBase>(),
86  d_filterName(name) {}
87 
89  : boost::enable_shared_from_this<FilterMatcherBase>(),
90  d_filterName(rhs.d_filterName) {}
91 
92  virtual ~FilterMatcherBase() {}
93 
94  virtual bool isValid() const = 0;
95 
96  virtual std::string getName() const { return d_filterName; }
97  //------------------------------------
98  //! getMatches
99  /*!
100  Match the filter against a molecule
101 
102  \param mol readonly const molecule being searched
103  \param matches output vector of atom index matches found in the molecule
104  */
105 
106  virtual bool getMatches(const ROMol &mol,
107  std::vector<FilterMatch> &matchVect) const = 0;
108 
109  //------------------------------------
110  //! hasMatches
111  /*!
112  Does the given molecule contain this filter pattern
113 
114  \param mol readonly const molecule being searched
115  */
116 
117  virtual bool hasMatch(const ROMol &mol) const = 0;
118 
119  //------------------------------------
120  //! Clone - deprecated
121  // Clones the current FilterMatcherBase into one that
122  // can be passed around safely.
123  virtual boost::shared_ptr<FilterMatcherBase> Clone() const {
124  BOOST_LOG(rdWarningLog) << "FilterMatcherBase::Clone is deprecated, use copy instead" << std::endl;
125  return copy();
126  }
127 
128  //------------------------------------
129  //! copy
130  // copies the current FilterMatcherBase into one that
131  // can be passed around safely.
132  virtual boost::shared_ptr<FilterMatcherBase> copy() const = 0;
133 
134  private:
135 #ifdef RDK_USE_BOOST_SERIALIZATION
136  friend class boost::serialization::access;
137  template <class Archive>
138  void serialize(Archive &ar, const unsigned int version) {
139  RDUNUSED_PARAM(version);
140  ar &d_filterName;
141  }
142 #endif
143 };
144 
145 #ifdef RDK_USE_BOOST_SERIALIZATION
146 BOOST_SERIALIZATION_ASSUME_ABSTRACT(FilterMatcherBase)
147 #endif
148 }
149 #endif
bool operator!=(const FilterMatch &rhs) const
Definition: RDLog.h:21
#define BOOST_LOG(__arg__)
Definition: RDLog.h:88
virtual std::string getName() const
virtual boost::shared_ptr< FilterMatcherBase > Clone() const
Clone - deprecated.
RDKIT_FILTERCATALOG_EXPORT 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
pulls in the core RDKit functionality
MatchVectType atomPairs
FilterMatch(const FilterMatch &rhs)
FilterMatcherBase(const FilterMatcherBase &rhs)
FilterMatch(boost::shared_ptr< FilterMatcherBase > filter, MatchVectType atomPairs)
Std stuff.
Definition: Atom.h:30
#define RDKIT_FILTERCATALOG_EXPORT
Definition: export.h:216
#define RDUNUSED_PARAM(x)
Definition: Invariant.h:195
bool operator==(const FilterMatch &rhs) const
RDKIT_RDGENERAL_EXPORT boost::logging::rdLogger * rdWarningLog