DBScreener

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

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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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void run(const vector< Pharmacophore>& pharmacophores, const char* DBFileName);

  void run(const vector< Pharmacophore>& pharmacophores, const char* DBFileName);

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void run(const vector< Pharmacophore>& pharmacophores, const vector< const FeaturedMolecule*>& ligands);

  void run(const vector< Pharmacophore>& pharmacophores, const vector< const FeaturedMolecule*>& ligands);

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void run(const vector< Pharmacophore>& pharmacophores, unsigned int numOfPharmacophores, const vector< const FeaturedMolecule*>& ligands);

  void run(const vector< Pharmacophore>& pharmacophores, 
	   unsigned int numOfPharmacophores,
	   const vector< const FeaturedMolecule*>& ligands);

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multimap< float, PairwiseResult*>& getResults() ;

  multimap< float, PairwiseResult*>& getResults()                           
;

Function is currently defined inline.

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void outputResults(const char *outDir, const string& prefix );

Output the alignments between the pharmacophore and the DB molecules in HTML format

  void outputResults(const char *outDir, const string& prefix="db_");

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void outputScores(const char* outDir, const string& fileName ) const;

  void outputScores(const char* outDir, const string& fileName = "scores.csv") const;

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~DBScreener();

  ~DBScreener();

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multimap< float, PairwiseResult*> sortedResults_;

  multimap< float, PairwiseResult*> sortedResults_; // key = score

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hash_map< int, PairwiseResult*> results_;

  hash_map< int, PairwiseResult*> results_; // key = molID, keeps the best scoring solution for molID

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hash_map< int, float> resultsScores_;

  hash_map< int, float> resultsScores_; // key = molID, keeps the best scoring solution score for molID

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All Members

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Ancestors

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Descendants

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