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object --+
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??.instance --+
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SmilesWriter
A class for writing molecules to text files.
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NumMols( (SmilesWriter)arg1) -> int :
Returns the number of molecules written so far.
C++ signature :
unsigned int NumMols(RDKit::SmilesWriter {lvalue})
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SetProps( (SmilesWriter)arg1, (AtomPairsParameters)arg2) -> None :
Sets the properties to be written to the output file
ARGUMENTS:
- props: a list or tuple of property names
C++ signature :
void SetProps(RDKit::SmilesWriter {lvalue},boost::python::api::object)
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__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> object :
C++ signature :
void* __init__(boost::python::api::object,boost::python::api::object {lvalue} [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=' ' [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='Name' [,bool=True [,bool=False [,bool=False]]]]])
__init__( (object)arg1, (str)fileName [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> None :
Constructor.
ARGUMENTS:
- fileName: name of the output file. ('-' to write to stdout)
- delimiter: (optional) delimiter to be used to separate entries on each line.
- nameHeader: (optional) text to use for the name column in the header line.
If this is blank, names will not be included in the output.
- includeHeader: (optional) toggles inclusion of a header line in the output file.
- isomericSmiles: (optional) toggles output of isomeric smiles (includes stereochem information).
- kekuleSmiles: (optional) toggles output of kekule smiles (no aromatic bonds for molecules that have been kekulized).
C++ signature :
void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=' ' [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='Name' [,bool=True [,bool=False [,bool=False]]]]])
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close( (SmilesWriter)arg1) -> None :
Flushes the output file and closes it. The Writer cannot be used after this.
C++ signature :
void close(RDKit::SmilesWriter {lvalue})
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flush( (SmilesWriter)arg1) -> None :
Flushes the output file (forces the disk file to be updated).
C++ signature :
void flush(RDKit::SmilesWriter {lvalue})
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write( (SmilesWriter)self, (Mol)mol [, (int)confId=-1]) -> None :
Writes a molecule to the output file.
ARGUMENTS:
- mol: the Mol to be written
- confId: (optional) ignored
C++ signature :
void write(RDKit::SmilesWriter {lvalue},RDKit::ROMol [,int=-1])
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