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object --+ | ??.instance --+ | PDBWriter
A class for writing molecules to PDB files.
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Inherited from Inherited from |
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Inherited from |
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NumMols( (PDBWriter)arg1) -> int : Returns the number of molecules written so far. C++ signature : unsigned int NumMols(RDKit::PDBWriter {lvalue}) |
__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (int)flavor=0]) -> object : C++ signature : void* __init__(boost::python::api::object,boost::python::api::object {lvalue} [,unsigned int=0]) __init__( (object)arg1, (str)fileName [, (int)flavor=0]) -> None : Constructor. ARGUMENTS: - fileName: name of the output file. ('-' to write to stdout) - flavor: (optional) C++ signature : void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned int=0])
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helper for pickle
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close( (PDBWriter)arg1) -> None : Flushes the output file and closes it. The Writer cannot be used after this. C++ signature : void close(RDKit::PDBWriter {lvalue}) |
flush( (PDBWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated). C++ signature : void flush(RDKit::PDBWriter {lvalue}) |
write( (PDBWriter)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::PDBWriter {lvalue},RDKit::ROMol [,int=-1]) |
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