Feature

This is an abstract class and cannot be directly instanced.

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KEYWORD

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AUTHORS

Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2004.

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CHANGES LOG

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GOALS

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USAGE

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Feature(const unsigned int id_) ;

  Feature(const unsigned int id_) ;

Function is currently defined inline.

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Feature(const unsigned int id_, const Vector3& center) ;

  Feature(const unsigned int id_, const Vector3& center) ;

Function is currently defined inline.

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FEATURE_TYPE featureType() const ;

  FEATURE_TYPE featureType() const                  
;

Function is currently defined inline.

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char* getFeatureTypeString() const ;

  char* getFeatureTypeString() const                                              
;

Function is currently defined inline.

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unsigned int getID() const ;

Return the feature's identifier in the molecule

  unsigned int getID() const               
;

Function is currently defined inline.

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unsigned int getRigidGroupID() const ;

return first group id

  unsigned int getRigidGroupID() const                                                                                                                                         
;

Function is currently defined inline.

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const vector< unsigned int>& getAllRigidGroups() const ;

return all groups that include this feature

  const vector< unsigned int>& getAllRigidGroups() const                        
;

Function is currently defined inline.

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const Vector3& getCenter() const ;

  const Vector3& getCenter() const                    
;

Function is currently defined inline.

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float getScore(const Feature* otherFeature) const ;

  float getScore(const Feature* otherFeature) const                                                                                                                                                             
;

Function is currently defined inline.

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bool isValid() ;

  bool isValid()                            
;

Function is currently defined inline.

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float weight() const ;

  float weight() const                    
;

Function is currently defined inline.

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void getAtoms(vector< const Mol2Atom*>& atoms) const;

Return the atoms of the feature

  virtual void getAtoms(vector< const Mol2Atom*>& atoms) const;    

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float getRadiusForCenterFit() const ;

Default match threshold value - used only in Vote, for feature hash table query

  virtual float getRadiusForCenterFit() const                                
;

Function is currently defined inline.

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float getRadiusForCenterFit(const Feature* otherFeature) const ;

  virtual float getRadiusForCenterFit(const Feature* otherFeature) const                                                                               
;

Function is currently defined inline.

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bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;

Return true if the two features can be matched after applying the given transformation on the current feature according to their type and the distance between their centers is below threshold

  virtual bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;     

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bool operator==(const Feature& otherFeature) const;

Return true if the center of the two features is the same.

  virtual bool operator==(const Feature& otherFeature) const;     

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void setCenter(const Vector3& center) ;

  void setCenter(const Vector3& center)                      
;

Function is currently defined inline.

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void addRigidGroup(unsigned int groupID) ;

  void addRigidGroup(unsigned int groupID)                                    
;

Function is currently defined inline.

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void setValidity(bool valid) ;

  void setValidity(bool valid)                             
;

Function is currently defined inline.

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void setWeight(float w) ;

  void setWeight(float w)                 
;

Function is currently defined inline.

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void setRadiusForCenterFit(float r) ;

  void setRadiusForCenterFit(float r)                             
;

Function is currently defined inline.

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void resetValidityAndWeight() ;

  void resetValidityAndWeight()                                                                                     ;

Function is currently defined inline.

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void dump(ostream& output) const;

  virtual void dump(ostream& output) const;    

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void outputMol2(ostream& output) const;

  virtual void outputMol2(ostream& output) const;    

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void outputMol2(const RigidTrans3& transformation, ostream& output) const;

output transformed feature center

  virtual void outputMol2(const RigidTrans3& transformation, ostream& output) const;    

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friend ostream& operator<<(ostream& s, const Feature& feature) ;

  friend ostream& operator<<(ostream& s, const Feature& feature)                                                                                                                                                                                                                                                                       
;

Function is currently defined inline.

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~Feature() ;

  virtual ~Feature()    
;

Function is currently defined inline.

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float getScoreVirtual(const Feature* otherFeature) const;

Return the score for matching the two features. The score is negative if the two features cannot be mathed according to their types. If the types are matched a positive score is returned according to the thir importance (defined by the user)

  virtual float getScoreVirtual(const Feature* otherFeature) const;    

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unsigned int id;

The index of the feature in the molecule

  unsigned int id;

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vector< unsigned int> rigidGroups;

  vector< unsigned int> rigidGroups;

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Vector3 center_;

  Vector3 center_;

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bool isValidFeature_;

  bool isValidFeature_;

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FEATURE_TYPE type_;

  FEATURE_TYPE type_;

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float weight_;

  float weight_;

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float radiusForCenterFit_;

  float radiusForCenterFit_;

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All Members

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Ancestors

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Descendants

• AromaticRing
• Charge
• HB
• Hydrophobe
• UserDefFeature
  • CarboxyEsterFeature

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