PharmacophoreData

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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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PharmacophoreData(const MultipleResult& mRes);

  PharmacophoreData(const MultipleResult& mRes);

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PharmacophoreData(int bitset, int mustBitSet, const FeaturedMolecule *pivot, const vector< float>& featureWeights, const vector< float>& radiiForCenterFit) ;

  PharmacophoreData(int bitset, int mustBitSet, const FeaturedMolecule *pivot, 
		    const vector< float>& featureWeights, const vector< float>& radiiForCenterFit) ;

Function is currently defined inline.

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PharmacophoreData() ;

Construct an empty PharmacophoreData

  PharmacophoreData() ;

Function is currently defined inline.

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const FeaturedMolecule* getPivot() const ;

  const FeaturedMolecule* getPivot() const                   
;

Function is currently defined inline.

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int getMustBitSet() const ;

Return an int in which a bit is on if the represented feature must be matched by any active ligand.

  int getMustBitSet() const                              
;

Function is currently defined inline.

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void setFeaturesValidity() const;

  void setFeaturesValidity() const;

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void resetValidityAndWeight() const;

  void resetValidityAndWeight() const;

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friend istream& operator>>(istream& s, PharmacophoreData& pharmacophoreData);

  friend istream& operator>>(istream& s, PharmacophoreData& pharmacophoreData);

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friend ostream& operator<<(ostream& s, const PharmacophoreData& pharmacophoreData);

  friend ostream& operator<<(ostream& s, const PharmacophoreData& pharmacophoreData);

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int bitSet_;

A bit is on if the represented feature in the pivot molecule is part of the pharmacophore

  int bitSet_;

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int mustBitSet_;

A bit is on if the represented feature must be matched by any active ligand. This set of features is determined as the set of features that is matched by all input ligands in the pharmacophore detection stage.

  int mustBitSet_;

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const FeaturedMolecule *pivot_;

  const FeaturedMolecule *pivot_;

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vector< float> featureWeights_;

Holds for each feature in the pharmacophore the number of active ligands in the pharmacophore detection stage that share this feature

  vector< float> featureWeights_;

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vector< float> radiiForCenterFit_;

  vector< float> radiiForCenterFit_;

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