Module rdmolfiles

MolFromMolBlock( (str)molBlock [, (bool)sanitize=True [, (bool)removeHs=True]]) -> Mol :
    Construct a molecule from a Mol block.
    
      ARGUMENTS:
    
        - molBlock: string containing the Mol block
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to 1.
    
        - removeHs: (optional) toggles removing hydrogens from the molecule.
          This only make sense when sanitization is done.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromMolBlock(std::string [,bool=True [,bool=True]])

MolFromMolFile( (str)molFileName [, (bool)sanitize=True [, (bool)removeHs=True]]) -> Mol :
    Construct a molecule from a Mol file.
    
      ARGUMENTS:
    
        - fileName: name of the file to read
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to true.
    
        - removeHs: (optional) toggles removing hydrogens from the molecule.
          This only make sense when sanitization is done.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromMolFile(char const* [,bool=True [,bool=True]])

MolFromSmarts( (str)SMARTS [, (bool)mergeHs=False]) -> Mol :
    Construct a molecule from a SMARTS string.
    
      ARGUMENTS:
    
        - SMARTS: the smarts string
    
        - mergeHs: (optional) toggles the merging of explicit Hs in the query into the attached
          atoms.  So, for example, 'C[H]' becomes '[C;!H0]'.
          Defaults to 0.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromSmarts(char const* [,bool=False])

MolFromSmiles( (str)SMILES [, (bool)sanitize=True]) -> Mol :
    Construct a molecule from a SMILES string.
    
      ARGUMENTS:
    
        - SMILES: the smiles string
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to 1.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromSmiles(std::string [,bool=True])

MolFromTPLBlock( (str)tplBlock [, (bool)sanitize=True [, (bool)skipFirstConf=False]]) -> Mol :
    Construct a molecule from a TPL block.
    
      ARGUMENTS:
    
        - fileName: name of the file to read
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to True.
    
        - skipFirstConf: (optional) skips reading the first conformer.
          Defaults to False.
          This should be set to True when reading TPLs written by 
          the CombiCode.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromTPLBlock(std::string [,bool=True [,bool=False]])

MolFromTPLFile( (str)fileName [, (bool)sanitize=True [, (bool)skipFirstConf=False]]) -> Mol :
    Construct a molecule from a TPL file.
    
      ARGUMENTS:
    
        - fileName: name of the file to read
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to True.
    
        - skipFirstConf: (optional) skips reading the first conformer.
          Defaults to False.
          This should be set to True when reading TPLs written by 
          the CombiCode.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromTPLFile(char const* [,bool=True [,bool=False]])

MolToMolBlock( (Mol)mol [, (bool)includeStereo=False [, (int)confId=-1]]) -> str :
    Returns the a Mol block for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - includeStereo: (optional) toggles inclusion of stereochemical
                         information in the output
        - confId: (optional) selects which conformation to output (-1 = default)
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::string MolToMolBlock(RDKit::ROMol [,bool=False [,int=-1]])

MolToSmarts( (Mol)mol [, (bool)isomericSmiles=False]) -> str :
    Returns a SMARTS string for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - isomericSmarts: (optional) include information about stereochemistry in
          the SMARTS.  Defaults to false.
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::string MolToSmarts(RDKit::ROMol {lvalue} [,bool=False])

MolToSmiles( (Mol)mol [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False [, (int)rootedAtAtom=-1]]]) -> str :
    Returns the canonical SMILES string for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - isomericSmiles: (optional) include information about stereochemistry in
          the SMILES.  Defaults to false.
        - kekuleSmiles: (optional) use the Kekule form (no aromatic bonds) in
          the SMILES.  Defaults to false.
        - rootedAtAtom: (optional) if non-negative, this forces the SMILES 
          to start at a particular atom. Defaults to -1.
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::string MolToSmiles(RDKit::ROMol {lvalue} [,bool=False [,bool=False [,int=-1]]])

MolToTPLBlock( (Mol)mol [, (str)partialChargeProp='_GasteigerCharge' [, (bool)writeFirstConfTwice=False]]) -> str :
    Returns the Tpl block for a molecule.
    
      ARGUMENTS:
    
        - mol: the molecule
        - partialChargeProp: name of the property to use for partial charges
          Defaults to '_GasteigerCharge'.
        - writeFirstConfTwice: Defaults to False.
          This should be set to True when writing TPLs to be read by 
          the CombiCode.
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::string MolToTPLBlock(RDKit::ROMol [,std::string='_GasteigerCharge' [,bool=False]])

MolToTPLFile( (Mol)mol, (str)fileName [, (str)partialChargeProp='_GasteigerCharge' [, (bool)writeFirstConfTwice=False]]) -> None :
    Writes a molecule to a TPL file.
    
      ARGUMENTS:
    
        - mol: the molecule
        - fileName: name of the file to write
        - partialChargeProp: name of the property to use for partial charges
          Defaults to '_GasteigerCharge'.
        - writeFirstConfTwice: Defaults to False.
          This should be set to True when writing TPLs to be read by 
          the CombiCode.
    
    

    C++ signature :
        void MolToTPLFile(RDKit::ROMol,std::string [,std::string='_GasteigerCharge' [,bool=False]])

SmilesMolSupplierFromText( (str)text [, (str)delimiter=' ' [, (int)smilesColumn=0 [, (int)nameColumn=1 [, (bool)titleLine=True [, (bool)sanitize=True]]]]]) -> SmilesMolSupplier :

    C++ signature :
        RDKit::SmilesMolSupplier* SmilesMolSupplierFromText(std::string [,std::string=' ' [,int=0 [,int=1 [,bool=True [,bool=True]]]]])