RDKit
Open-source cheminformatics and machine learning.
MolChemicalFeatureFactory.h
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1 //
2 // Copyright (C) 2004-2006 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef __CHEMICALFEATUREFACTORY_H_02122004_1545__
11 #define __CHEMICALFEATUREFACTORY_H_02122004_1545__
12 
13 #include "MolChemicalFeatureDef.h"
14 #include <iostream>
15 #include <boost/shared_ptr.hpp>
16 
17 namespace RDKit {
19 typedef boost::shared_ptr<MolChemicalFeature> FeatSPtr;
20 typedef std::list<FeatSPtr> FeatSPtrList;
21 typedef FeatSPtrList::iterator FeatSPtrList_I;
22 
23 //! The class for finding chemical features in molecules
25  public:
26  //! returns the number of feature definitions
27  int getNumFeatureDefs() const { return d_featDefs.size(); };
28 
29  //! returns an iterator referring to the first feature definition
30  MolChemicalFeatureDef::CollectionType::iterator beginFeatureDefs() {
31  return d_featDefs.begin();
32  };
33  //! returns an iterator referring to the end of the feature definitions
34  MolChemicalFeatureDef::CollectionType::iterator endFeatureDefs() {
35  return d_featDefs.end();
36  };
37 
38  //! returns a const_iterator referring to the first feature definition
39  MolChemicalFeatureDef::CollectionType::const_iterator beginFeatureDefs()
40  const {
41  return d_featDefs.begin();
42  };
43  //! returns a const_iterator referring to the end of the feature definitions
44  MolChemicalFeatureDef::CollectionType::const_iterator endFeatureDefs() const {
45  return d_featDefs.end();
46  };
47 
48  //! appends a feature definition to the collection of features defs.
50  MolChemicalFeatureDef::CollectionType::value_type featDef) {
51  d_featDefs.push_back(featDef);
52  }
53 
54  //! returns a list of features on the molecule
55  /*!
56  \param mol The molecule of interest
57  \param includeOnly (optional) if this is non-null, only features in this
58  family will be returned
59  */
60  FeatSPtrList getFeaturesForMol(const ROMol &mol,
61  const char *includeOnly = "") const;
62 
63  private:
65 };
66 
67 //! constructs a MolChemicalFeatureFactory from the data in a stream
68 MolChemicalFeatureFactory *buildFeatureFactory(std::istream &inStream);
69 //! constructs a MolChemicalFeatureFactory from the data in a string
70 MolChemicalFeatureFactory *buildFeatureFactory(const std::string &featureData);
71 
72 } // end of namespace RDKit
73 
74 #endif
FeatSPtrList getFeaturesForMol(const ROMol &mol, const char *includeOnly="") const
returns a list of features on the molecule
MolChemicalFeatureDef::CollectionType::iterator beginFeatureDefs()
returns an iterator referring to the first feature definition
The class for finding chemical features in molecules.
MolChemicalFeatureDef::CollectionType::iterator endFeatureDefs()
returns an iterator referring to the end of the feature definitions
FeatSPtrList::iterator FeatSPtrList_I
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
MolChemicalFeatureDef::CollectionType::const_iterator beginFeatureDefs() const
returns a const_iterator referring to the first feature definition
void addFeatureDef(MolChemicalFeatureDef::CollectionType::value_type featDef)
appends a feature definition to the collection of features defs.
std::list< boost::shared_ptr< MolChemicalFeatureDef > > CollectionType
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
MolChemicalFeatureFactory * buildFeatureFactory(std::istream &inStream)
constructs a MolChemicalFeatureFactory from the data in a stream
int getNumFeatureDefs() const
returns the number of feature definitions
MolChemicalFeatureDef::CollectionType::const_iterator endFeatureDefs() const
returns a const_iterator referring to the end of the feature definitions
std::list< FeatSPtr > FeatSPtrList
boost::shared_ptr< MolChemicalFeature > FeatSPtr