Pharmacophore

[ ligand_pharma | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

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Class Summary

class Pharmacophore
{

public:

	// Constructors
	Pharmacophore() ;
	Pharmacophore(const MultipleResultCluster& mResCl);

	// Inspectors
const vector < PharmacophoreData>&	getPharmacophoreData() const ;
bool	isMoleculeIncluded(const FeaturedMolecule* mol) const;

	// Modifiers
void	setFeaturesValidity(unsigned int i) const;
void	resetValidityAndWeight(unsigned int i) const;

	// IO
friend istream&	operator>>(istream& s, Pharmacophore& pharmacophore);
friend ostream&	operator<<(ostream& s, const Pharmacophore& pharmacophore);
protected:
vector < PharmacophoreData>	screenData_;
int	moleculesBitSet_;

}; // Pharmacophore

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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Pharmacophore() ;

  Pharmacophore() ;

Function is currently defined inline.

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Pharmacophore(const MultipleResultCluster& mResCl);

  Pharmacophore(const MultipleResultCluster& mResCl);

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const vector < PharmacophoreData>& getPharmacophoreData() const ;

  const vector < PharmacophoreData>& getPharmacophoreData() const                        
;

Function is currently defined inline.

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bool isMoleculeIncluded(const FeaturedMolecule* mol) const;

  bool isMoleculeIncluded(const FeaturedMolecule* mol) const;

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void setFeaturesValidity(unsigned int i) const;

  void setFeaturesValidity(unsigned int i) const;

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void resetValidityAndWeight(unsigned int i) const;

  void resetValidityAndWeight(unsigned int i) const;

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friend istream& operator>>(istream& s, Pharmacophore& pharmacophore);

  friend istream& operator>>(istream& s, Pharmacophore& pharmacophore);

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friend ostream& operator<<(ostream& s, const Pharmacophore& pharmacophore);

  friend ostream& operator<<(ostream& s, const Pharmacophore& pharmacophore);

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vector < PharmacophoreData> screenData_;

A pharmacophore can be detected by different multiple alignments and on different pivots. Each PharmacophoreData in this vector holds data on different ways for generating the pharmacophore.

  vector < PharmacophoreData> screenData_;

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int moleculesBitSet_;

  int moleculesBitSet_;

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All Members

public:

	// Inspectors
const vector < PharmacophoreData>&	getPharmacophoreData() const ;
bool	isMoleculeIncluded(const FeaturedMolecule* mol) const;

	// Modifiers
void	setFeaturesValidity(unsigned int i) const;
void	resetValidityAndWeight(unsigned int i) const;

	// IO
friend istream&	operator>>(istream& s, Pharmacophore& pharmacophore);
friend ostream&	operator<<(ostream& s, const Pharmacophore& pharmacophore);
protected:
vector < PharmacophoreData>	screenData_;
int	moleculesBitSet_;

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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Generated from source by the Cocoon utilities on Mon Dec 21 11:44:48 2009 .

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