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object --+ | ??.instance --+ | TDTMolSupplier
A class which supplies molecules from a TDT file. Usage examples: 1) Lazy evaluation: the molecules are not constructed until we ask for them: >>> suppl = TDTMolSupplier('in.smi') >>> for mol in suppl: ... mol.GetNumAtoms() 2) Lazy evaluation 2: >>> suppl = TDTMolSupplier('in.smi') >>> mol1 = suppl.next() >>> mol2 = suppl.next() >>> suppl.reset() >>> mol3 = suppl.next() # mol3 and mol1 are the same: >>> MolToSmiles(mol3)==MolToSmiles(mol1) 3) Random Access: all molecules are constructed as soon as we ask for the length: >>> suppl = TDTMolSupplier('in.smi') >>> nMols = len(suppl) >>> for i in range(nMols): ... suppl[i].GetNumAtoms() Properties in the file are used to set properties on each molecule. The properties are accessible using the mol.GetProp(propName) method.
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Inherited from Inherited from |
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__instance_size__ = 80
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Inherited from |
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GetItemText( (TDTMolSupplier)self, (int)index) -> str : returns the text for an item C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetItemText(RDKit::TDTMolSupplier {lvalue},unsigned int) |
SetData( (TDTMolSupplier)self, (str)data [, (str)nameRecord='' [, (int)confId2D=-1 [, (int)confId3D=-1 [, (bool)sanitize=True]]]]) -> None : Sets the text to be parsed C++ signature : void SetData(RDKit::TDTMolSupplier {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> >='' [,int=-1 [,int=-1 [,bool=True]]]]) |
__getitem__( (TDTMolSupplier)arg1, (int)arg2) -> Mol : C++ signature : RDKit::ROMol* __getitem__(RDKit::TDTMolSupplier*,int) |
__init__( (object)arg1) -> None : C++ signature : void __init__(_object*) __init__( (object)arg1, (str)fileName [, (str)nameRecord='' [, (int)confId2D=-1 [, (int)confId3D=-1 [, (bool)sanitize=True]]]]) -> None : 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> >='' [,int=-1 [,int=-1 [,bool=True]]]])
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__iter__( (TDTMolSupplier)arg1) -> TDTMolSupplier : C++ signature : RDKit::TDTMolSupplier* __iter__(RDKit::TDTMolSupplier*) |
__len__( (TDTMolSupplier)arg1) -> int : C++ signature : unsigned int __len__(RDKit::TDTMolSupplier {lvalue}) |
helper for pickle
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next( (TDTMolSupplier)arg1) -> Mol : Returns the next molecule in the file. Raises _StopIteration_ on EOF. C++ signature : RDKit::ROMol* next(RDKit::TDTMolSupplier*) |
reset( (TDTMolSupplier)arg1) -> None : Resets our position in the file to the beginning. C++ signature : void reset(RDKit::TDTMolSupplier {lvalue}) |
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