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object --+ | ??.instance --+ | TDTWriter
A class for writing molecules to TDT files.
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Inherited from Inherited from |
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Inherited from |
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GetNumDigits( (TDTWriter)arg1) -> int : C++ signature : unsigned int GetNumDigits(RDKit::TDTWriter {lvalue}) |
GetWrite2D( (TDTWriter)arg1) -> bool : C++ signature : bool GetWrite2D(RDKit::TDTWriter {lvalue}) |
GetWriteNames( (TDTWriter)arg1) -> bool : C++ signature : bool GetWriteNames(RDKit::TDTWriter {lvalue}) |
NumMols( (TDTWriter)arg1) -> int : Returns the number of molecules written so far. C++ signature : unsigned int NumMols(RDKit::TDTWriter {lvalue}) |
SetNumDigits( (TDTWriter)arg1, (int)arg2) -> None : sets the number of digits to be written for coordinates C++ signature : void SetNumDigits(RDKit::TDTWriter {lvalue},unsigned int) |
SetProps( (TDTWriter)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::TDTWriter {lvalue},boost::python::api::object) |
SetWrite2D( (TDTWriter)self [, (bool)state=True]) -> None : causes 2D conformations to be written (default is 3D conformations) C++ signature : void SetWrite2D(RDKit::TDTWriter {lvalue} [,bool=True]) |
SetWriteNames( (TDTWriter)self [, (bool)state=True]) -> None : causes names to be written to the output file as NAME records C++ signature : void SetWriteNames(RDKit::TDTWriter {lvalue} [,bool=True]) |
__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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helper for pickle
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close( (TDTWriter)arg1) -> None : Flushes the output file and closes it. The Writer cannot be used after this. C++ signature : void close(RDKit::TDTWriter {lvalue}) |
flush( (TDTWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated). C++ signature : void flush(RDKit::TDTWriter {lvalue}) |
write( (TDTWriter)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::TDTWriter {lvalue},RDKit::ROMol [,int=-1]) |
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