rdkit.Chem.rdmolfiles

CanonicalRankAtoms(...)


CanonicalRankAtoms( (Mol)mol [, (bool)breakTies=True [, (bool)includeChirality=True [, (bool)includeIsotopes=True]]]) -> _vectj :
    Returns the canonical atom ranking for each atom of a molecule fragment.
      If breakTies is False, this returns the symmetry class for each atom.  The symmetry
      class is used by the canonicalization routines to type each atom based on the whole
      chemistry of the molecular graph.  Any atom with the same rank (symmetry class) is
      indistinguishable.  For example:
    
        > mol = MolFromSmiles('C1NCN1')
        > list(CanonicalRankAtoms(mol, breakTies=False))
        [0,1,0,1]
    
      In this case the carbons have the same symmetry class and the nitrogens have the same
      symmetry class.  From the perspective of the Molecular Graph, they are indentical.
    
      ARGUMENTS:
    
        - mol: the molecule
        - breakTies: (optional) force breaking of ranked ties [default=True]
        - includeChirality: (optional) use chiral information when computing rank [default=True]
        - includeIsotopes: (optional) use isotope information when computing rank [default=True]
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::vector<unsigned int, std::allocator<unsigned int> > CanonicalRankAtoms(RDKit::ROMol [,bool=True [,bool=True [,bool=True]]])

CanonicalRankAtomsInFragment(...)


CanonicalRankAtomsInFragment( (Mol)mol, (AtomPairsParameters)atomsToUse [, (AtomPairsParameters)bondsToUse=0 [, (AtomPairsParameters)atomSymbols=0 [, (AtomPairsParameters)bondSymbols=0 [, (bool)breakTies=True]]]]) -> _vecti :
    Returns the canonical atom ranking for each atom of a molecule fragment
      See help(CanonicalRankAtoms) for more information.
    
       > mol = MolFromSmiles('C1NCN1.C1NCN1')
       > list(CanonicalRankAtomsInFragment(mol, atomsToUse=range(0,4), breakTies=False))
       [0,1,0,1,-1,-1,-1,-1]
       > list(CanonicalRankAtomsInFragment(mol, atomsToUse=range(4,8), breakTies=False))
       [-1,-1,-1,-1,0,1,0,1]
    
      ARGUMENTS:
    
        - mol: the molecule
        - atomsToUse : a list of atoms to include in the fragment
        - bondsToUse : (optional) a list of bonds to include in the fragment
                       if not provided, all bonds between the atoms provided
                       will be included.
        - atomSymbols : (optional) a list with the symbols to use for the atoms
                        in the SMILES. This should have be mol.GetNumAtoms() long.
        - bondSymbols : (optional) a list with the symbols to use for the bonds
                        in the SMILES. This should have be mol.GetNumBonds() long.
        - breakTies: (optional) force breaking of ranked ties
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::vector<int, std::allocator<int> > CanonicalRankAtomsInFragment(RDKit::ROMol,boost::python::api::object [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,bool=True]]]])

MolFragmentToSmiles(...)


MolFragmentToSmiles( (Mol)mol, (AtomPairsParameters)atomsToUse [, (AtomPairsParameters)bondsToUse=0 [, (AtomPairsParameters)atomSymbols=0 [, (AtomPairsParameters)bondSymbols=0 [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False [, (int)rootedAtAtom=-1 [, (bool)canonical=True [, (bool)allBondsExplicit=False [, (bool)allHsExplicit=False]]]]]]]]]) -> str :
    Returns the canonical SMILES string for a fragment of a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - atomsToUse : a list of atoms to include in the fragment
        - bondsToUse : (optional) a list of bonds to include in the fragment
                       if not provided, all bonds between the atoms provided
                       will be included.
        - atomSymbols : (optional) a list with the symbols to use for the atoms
                        in the SMILES. This should have be mol.GetNumAtoms() long.
        - bondSymbols : (optional) a list with the symbols to use for the bonds
                        in the SMILES. This should have be mol.GetNumBonds() long.
        - 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.
        - canonical: (optional) if false no attempt will be made to canonicalize
          the molecule. Defaults to true.
        - allBondsExplicit: (optional) if true, all bond orders will be explicitly indicated
          in the output SMILES. Defaults to false.
        - allHsExplicit: (optional) if true, all H counts will be explicitly indicated
          in the output SMILES. Defaults to false.
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolFragmentToSmiles(RDKit::ROMol,boost::python::api::object [,boost::python::api::object=0 [,boost::python::api::object=0 [,boost::python::api::object=0 [,bool=False [,bool=False [,int=-1 [,bool=True [,bool=False [,bool=False]]]]]]]]])

MolFromFASTA(...)


MolFromFASTA( (AtomPairsParameters)text [, (bool)sanitize=True [, (bool)lowerD=False]]) -> Mol :
    Construct a molecule from a FASTA string (currently only supports peptides).
    
      ARGUMENTS:
    
        - text: string containing the FASTA
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to True.
    
        - lowerD: (optional)
          Defaults to false.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromFASTA(boost::python::api::object [,bool=True [,bool=False]])

MolFromHELM(...)


MolFromHELM( (AtomPairsParameters)text [, (bool)sanitize=True]) -> Mol :
    Construct a molecule from a HELM string (currently only supports peptides).
    
      ARGUMENTS:
    
        - text: string containing the HELM
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromHELM(boost::python::api::object [,bool=True])

MolFromMol2Block(...)


MolFromMol2Block( (str)molBlock [, (bool)sanitize=True [, (bool)removeHs=True]]) -> Mol :
    Construct a molecule from a Tripos Mol2 block.
    
      NOTE:
         The parser expects the atom-typing scheme used by Corina.
        Atom types from Tripos' dbtranslate are less supported.
        Other atom typing schemes are unlikely to work.
    
      ARGUMENTS:
    
        - mol2Block: string containing the Mol2 block
    
        - 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* MolFromMol2Block(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=True [,bool=True]])

MolFromMol2File(...)


MolFromMol2File( (str)molFileName [, (bool)sanitize=True [, (bool)removeHs=True]]) -> Mol :
    Construct a molecule from a Tripos Mol2 file.
    
      NOTE:
         The parser expects the atom-typing scheme used by Corina.
        Atom types from Tripos' dbtranslate are less supported.
        Other atom typing schemes are unlikely to work.
    
      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* MolFromMol2File(char const* [,bool=True [,bool=True]])

MolFromMolBlock(...)


MolFromMolBlock( (AtomPairsParameters)molBlock [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=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 True.
    
        - removeHs: (optional) toggles removing hydrogens from the molecule.
          This only make sense when sanitization is done.
          Defaults to true.
    
        - strictParsing: (optional) if this is false, the parser is more lax about.
          correctness of the content.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromMolBlock(boost::python::api::object [,bool=True [,bool=True [,bool=True]]])

MolFromMolBlock( (AtomPairsParameters)molBlock [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=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 True.
    
        - removeHs: (optional) toggles removing hydrogens from the molecule.
          This only make sense when sanitization is done.
          Defaults to true.
    
        - strictParsing: (optional) if this is false, the parser is more lax about.
          correctness of the content.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromMolBlock(boost::python::api::object [,bool=True [,bool=True [,bool=True]]])

MolFromMolFile(...)


MolFromMolFile( (str)molFileName [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=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.
    
        - strictParsing: (optional) if this is false, the parser is more lax about.
          correctness of the content.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

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

MolFromMolFile( (str)molFileName [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=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.
    
        - strictParsing: (optional) if this is false, the parser is more lax about.
          correctness of the content.
          Defaults to true.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

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

MolFromPDBBlock(...)


MolFromPDBBlock( (AtomPairsParameters)molBlock [, (bool)sanitize=True [, (bool)removeHs=True [, (int)flavor=0]]]) -> Mol :
    Construct a molecule from a PDB block.
    
      ARGUMENTS:
    
        - molBlock: string containing the PDB block
    
        - 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.
    
        - flavor: (optional) 
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromPDBBlock(boost::python::api::object [,bool=True [,bool=True [,unsigned int=0]]])

MolFromPDBFile(...)


MolFromPDBFile( (str)molFileName [, (bool)sanitize=True [, (bool)removeHs=True [, (int)flavor=0]]]) -> Mol :
    Construct a molecule from a PDB 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.
    
        - flavor: (optional) 
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromPDBFile(char const* [,bool=True [,bool=True [,unsigned int=0]]])

MolFromSequence(...)


MolFromSequence( (AtomPairsParameters)text [, (bool)sanitize=True [, (bool)lowerD=False]]) -> Mol :
    Construct a molecule from a sequence string (currently only supports peptides).
    
      ARGUMENTS:
    
        - text: string containing the sequence
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to True.
    
        - lowerD: (optional)
          Defaults to false.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromSequence(boost::python::api::object [,bool=True [,bool=False]])

MolFromSmarts(...)


MolFromSmarts( (AtomPairsParameters)SMARTS [, (bool)mergeHs=False [, (dict)replacements={}]]) -> 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.
    
        - replacements: (optional) a dictionary of replacement strings (see below)
          Defaults to {}. See the documentation for MolFromSmiles for an explanation.
    
      RETURNS:
    
        a Mol object, None on failure.
    
    

    C++ signature :
        RDKit::ROMol* MolFromSmarts(boost::python::api::object [,bool=False [,boost::python::dict={}]])

MolFromSmiles(...)


MolFromSmiles( (AtomPairsParameters)SMILES [, (bool)sanitize=True [, (dict)replacements={}]]) -> Mol :
    Construct a molecule from a SMILES string.
    
      ARGUMENTS:
    
        - SMILES: the smiles string
    
        - sanitize: (optional) toggles sanitization of the molecule.
          Defaults to True.
    
        - replacements: (optional) a dictionary of replacement strings (see below)
          Defaults to {}.
    
      RETURNS:
    
        a Mol object, None on failure.
    
       The optional replacements dict can be used to do string substitution of abbreviations 
       in the input SMILES. The set of substitutions is repeatedly looped through until 
       the string no longer changes. It is the responsiblity of the caller to make sure 
       that substitutions results in legal and sensible SMILES. 
     
       Examples of replacements: 
     
         CC{Q}C with {'{Q}':'OCCO'} -> CCOCCOC  
         C{A}C{Q}C with {'{Q}':'OCCO', '{A}':'C1(CC1)'} -> CC1(CC1)COCCOC  
         C{A}C{Q}C with {'{Q}':'{X}CC{X}', '{A}':'C1CC1', '{X}':'N'} -> CC1CC1CCNCCNC  
    
    

    C++ signature :
        RDKit::ROMol* MolFromSmiles(boost::python::api::object [,bool=True [,boost::python::dict={}]])

MolFromTPLBlock(...)


MolFromTPLBlock( (AtomPairsParameters)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(boost::python::api::object [,bool=True [,bool=False]])

MolFromTPLFile(...)


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]])

MolToFASTA(...)


MolToFASTA( (Mol)mol) -> str :
    Returns the FASTA string for a molecule
      ARGUMENTS:
    
        - mol: the molecule
    
      NOTE: the molecule should contain monomer information in AtomMonomerInfo structures 
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToFASTA(RDKit::ROMol)

MolToHELM(...)


MolToHELM( (Mol)mol) -> str :
    Returns the HELM string for a molecule
      ARGUMENTS:
    
        - mol: the molecule
    
      NOTE: the molecule should contain monomer information in AtomMonomerInfo structures 
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToHELM(RDKit::ROMol)

MolToMolBlock(...)


MolToMolBlock( (Mol)mol [, (bool)includeStereo=False [, (int)confId=-1 [, (bool)kekulize=True [, (bool)forceV3000=False]]]]) -> str :
    Returns 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)
        - kekulize: (optional) triggers kekulization of the molecule before it's written,
                    as suggested by the MDL spec.
        - forceV3000 (optional) force generation a V3000 mol block (happens automatically with 
                     more than 999 atoms or bonds)
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToMolBlock(RDKit::ROMol [,bool=False [,int=-1 [,bool=True [,bool=False]]]])

MolToMolFile(...)


MolToMolFile( (Mol)mol, (str)filename [, (bool)includeStereo=False [, (int)confId=-1 [, (bool)kekulize=True [, (bool)forceV3000=False]]]]) -> None :
    Writes a Mol file for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - filename: the file to write to
        - includeStereo: (optional) toggles inclusion of stereochemical
                         information in the output
        - confId: (optional) selects which conformation to output (-1 = default)
        - kekulize: (optional) triggers kekulization of the molecule before it's written,
                    as suggested by the MDL spec.
        - forceV3000 (optional) force generation a V3000 mol block (happens automatically with 
                     more than 999 atoms or bonds)
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        void MolToMolFile(RDKit::ROMol,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False [,int=-1 [,bool=True [,bool=False]]]])

MolToPDBBlock(...)


MolToPDBBlock( (Mol)mol [, (int)confId=-1 [, (int)flavor=0]]) -> str :
    Returns a PDB block for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - confId: (optional) selects which conformation to output (-1 = default)
        - flavor: (optional) 
                flavor & 1 : Write MODEL/ENDMDL lines around each record 
                flavor & 2 : Don't write any CONECT records 
                flavor & 4 : Write CONECT records in both directions 
                flavor & 8 : Don't use multiple CONECTs to encode bond order 
                flavor & 16 : Write MASTER record 
                flavor & 32 : Write TER record 
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToPDBBlock(RDKit::ROMol [,int=-1 [,unsigned int=0]])

MolToPDBFile(...)


MolToPDBFile( (Mol)mol, (str)filename [, (int)confId=-1 [, (int)flavor=0]]) -> None :
    Writes a PDB file for a molecule
      ARGUMENTS:
    
        - mol: the molecule
        - filename: name of the file to write
        - confId: (optional) selects which conformation to output (-1 = default)
        - flavor: (optional) 
                flavor & 1 : Write MODEL/ENDMDL lines around each record 
                flavor & 2 : Don't write any CONECT records 
                flavor & 4 : Write CONECT records in both directions 
                flavor & 8 : Don't use multiple CONECTs to encode bond order 
                flavor & 16 : Write MASTER record 
                flavor & 32 : Write TER record 
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        void MolToPDBFile(RDKit::ROMol,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,int=-1 [,unsigned int=0]])

MolToSequence(...)


MolToSequence( (Mol)mol) -> str :
    Returns the sequence string for a molecule
      ARGUMENTS:
    
        - mol: the molecule
    
      NOTE: the molecule should contain monomer information in AtomMonomerInfo structures 
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToSequence(RDKit::ROMol)

MolToSmarts(...)


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

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToSmarts(RDKit::ROMol {lvalue} [,bool=False])

MolToSmiles(...)


MolToSmiles( (Mol)mol [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False [, (int)rootedAtAtom=-1 [, (bool)canonical=True [, (bool)allBondsExplicit=False [, (bool)allHsExplicit=False]]]]]]) -> 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.
        - canonical: (optional) if false no attempt will be made to canonicalize
          the molecule. Defaults to true.
        - allBondsExplicit: (optional) if true, all bond orders will be explicitly indicated
          in the output SMILES. Defaults to false.
        - allHsExplicit: (optional) if true, all H counts will be explicitly indicated
          in the output SMILES. Defaults to false.
    
      RETURNS:
    
        a string
    
    

    C++ signature :
        std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToSmiles(RDKit::ROMol [,bool=False [,bool=False [,int=-1 [,bool=True [,bool=False [,bool=False]]]]]])

MolToTPLBlock(...)


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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > MolToTPLBlock(RDKit::ROMol [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='_GasteigerCharge' [,bool=False]])

MolToTPLFile(...)


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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='_GasteigerCharge' [,bool=False]])

SmilesMolSupplierFromText(...)


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

    C++ signature :
        RDKit::SmilesMolSupplier* SmilesMolSupplierFromText(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=' ' [,int=0 [,int=1 [,bool=True [,bool=True]]]]])

Module rdmolfiles

CanonicalRankAtoms(...)

CanonicalRankAtomsInFragment(...)

MolFragmentToSmiles(...)

MolFromFASTA(...)

MolFromHELM(...)

MolFromMol2Block(...)

MolFromMol2File(...)

MolFromMolBlock(...)

MolFromMolFile(...)

MolFromPDBBlock(...)

MolFromPDBFile(...)

MolFromSequence(...)

MolFromSmarts(...)

MolFromSmiles(...)

MolFromTPLBlock(...)

MolFromTPLFile(...)

MolToFASTA(...)

MolToHELM(...)

MolToMolBlock(...)

MolToMolFile(...)

MolToPDBBlock(...)

MolToPDBFile(...)

MolToSequence(...)

MolToSmarts(...)

MolToSmiles(...)

MolToTPLBlock(...)

MolToTPLFile(...)

SmilesMolSupplierFromText(...)