LigandLoader

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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 loadMolecules(const string& molsFile, vector< const FeaturedMolecule*>& molecules, unsigned int limit );

loads molecules from mol2 file that can include several number of molecules

  static void loadMolecules(const string& molsFile, vector< const FeaturedMolecule*>& molecules, unsigned int limit=PRACT_WORDSIZE);

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void loadMolecules(const vector< string>& molFileNames, vector< const FeaturedMolecule*>& molecules, unsigned int limit );

loads molecules from a list of mol2 files, each can include several molecules

  static void loadMolecules(const vector< string>& molFileNames, vector< const FeaturedMolecule*>& molecules, unsigned int limit=PRACT_WORDSIZE);

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FeaturedMolecule* loadSingleMolecule(ifstream& inputStream, const string& molName);

loads single molecule from mol2 file

  static FeaturedMolecule* loadSingleMolecule(ifstream& inputStream, const string& molName);

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FeaturedMolecule* loadSingleMolecule(ifstream& inputStream, const string& molName, int molNumber);

loads single molecule molNumber out of mol2 file with multiple ligands molNumber is the number of molecule by the order of their appearance in the file (starting from 1)

  static FeaturedMolecule* loadSingleMolecule(ifstream& inputStream, const string& molName, int molNumber);

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void loadBatchOfMolecules(ifstream& inputStream, const string& molName, vector< const FeaturedMolecule*>& molecules, unsigned int limit);

loads NUM (=limit) molecules from mol2 file

  static void loadBatchOfMolecules(ifstream& inputStream, const string& molName, vector< const FeaturedMolecule*>& molecules, unsigned int limit);

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void resetCounter() ;

  static void resetCounter()                     
;

Function is currently defined inline.

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unsigned int numberOfMolecules() ;

  static unsigned int numberOfMolecules()                        
;

Function is currently defined inline.

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FeaturedMolecule* getMoleculeByName(string molName);

  static FeaturedMolecule* getMoleculeByName(string molName);

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void setUniqNaming(bool flag) ;

  static void setUniqNaming(bool flag)                             
;

Function is currently defined inline.

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All Members

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Ancestors

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Descendants

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