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object --+ | ??.instance --+ | SDWriter
A class for writing molecules to SD files. Usage examples: 1) writing to a named file: >>> writer = SDWriter('out.sdf') >>> for mol in list_of_mols: ... writer.write(mol) 2) writing to a file-like object: >>> import gzip >>> outf=gzip.open('out.sdf.gz','w+') >>> writer = SDWriter(outf) >>> for mol in list_of_mols: ... writer.write(mol) >>> writer.close() >>> outf.close() By default all non-private molecular properties are written to the SD file. This can be changed using the SetProps method: >>> writer = SDWriter('out.sdf') >>> writer.SetProps(['prop1','prop2'])
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Inherited from |
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GetForceV3000( (SDWriter)arg1) -> bool : Returns whether or not V3000 mol file writing is being forced. C++ signature : bool GetForceV3000(RDKit::SDWriter {lvalue}) |
GetKekulize( (SDWriter)arg1) -> bool : Returns whether or not molecules are kekulized on writing. C++ signature : bool GetKekulize(RDKit::SDWriter {lvalue}) |
GetText( (Mol)mol [, (int)confId=-1 [, (bool)kekulize=True [, (bool)force_v3000=False [, (int)molid=-1]]]]) -> str : returns the SD text for a molecule C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetText(RDKit::ROMol [,int=-1 [,bool=True [,bool=False [,int=-1]]]]) |
NumMols( (SDWriter)arg1) -> int : Returns the number of molecules written so far. C++ signature : unsigned int NumMols(RDKit::SDWriter {lvalue}) |
SetForceV3000( (SDWriter)arg1, (bool)arg2) -> None : Sets whether or not V3000 mol file writing is being forced. C++ signature : void SetForceV3000(RDKit::SDWriter {lvalue},bool) |
SetKekulize( (SDWriter)arg1, (bool)arg2) -> None : Sets whether or not molecules are kekulized on writing. C++ signature : void SetKekulize(RDKit::SDWriter {lvalue},bool) |
SetProps( (SDWriter)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::SDWriter {lvalue},boost::python::api::object) |
__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)arg2) -> object : C++ signature : void* __init__(boost::python::api::object,boost::python::api::object {lvalue}) __init__( (object)arg1, (str)fileName) -> None : Constructor. If a string argument is provided, it will be treated as the name of the output file. If a file-like object is provided, output will be sent there. C++ signature : void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)
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close( (SDWriter)arg1) -> None : Flushes the output file and closes it. The Writer cannot be used after this. C++ signature : void close(RDKit::SDWriter {lvalue}) |
flush( (SDWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated). C++ signature : void flush(RDKit::SDWriter {lvalue}) |
write( (SDWriter)self, (Mol)mol [, (int)confId=-1]) -> None : Writes a molecule to the output file. ARGUMENTS: - mol: the Mol to be written - confId: (optional) ID of the conformation to write C++ signature : void write(RDKit::SDWriter {lvalue},RDKit::ROMol {lvalue} [,int=-1]) |
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