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object --+ | ??.instance --+ | SmilesMolSupplier
A class which supplies molecules from a text file. Usage examples: 1) Lazy evaluation: the molecules are not constructed until we ask for them: >>> suppl = SmilesMolSupplier('in.smi') >>> for mol in suppl: ... mol.GetNumAtoms() 2) Lazy evaluation 2: >>> suppl = SmilesMolSupplier('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 = SmilesMolSupplier('in.smi') >>> nMols = len(suppl) >>> for i in range(nMols): ... suppl[i].GetNumAtoms() If the input file has a title line and more than two columns (smiles and id), the additional columns will be 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__ = 108
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Inherited from |
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GetItemText( (SmilesMolSupplier)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::SmilesMolSupplier {lvalue},unsigned int) |
SetData( (SmilesMolSupplier)self, (str)data [, (str)delimiter=' ' [, (int)smilesColumn=0 [, (int)nameColumn=1 [, (bool)titleLine=True [, (bool)sanitize=True]]]]]) -> None : Sets the text to be parsed C++ signature : void SetData(RDKit::SmilesMolSupplier {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=0 [,int=1 [,bool=True [,bool=True]]]]]) |
__getitem__( (SmilesMolSupplier)arg1, (int)arg2) -> Mol : C++ signature : RDKit::ROMol* __getitem__(RDKit::SmilesMolSupplier*,int) |
__init__( (object)arg1, (str)data [, (str)delimiter=' ' [, (int)smilesColumn=0 [, (int)nameColumn=1 [, (bool)titleLine=True [, (bool)sanitize=True]]]]]) -> None : Constructor ARGUMENTS: - fileName: name of the file to be read - delimiter: (optional) text delimiter (a string). Defauts to ' '. - smilesColumn: (optional) index of the column containing the SMILES data. Defaults to 0. - nameColumn: (optional) index of the column containing molecule names. Defaults to 1. - titleLine: (optional) set this toggle if the file contains a title line. Defaults to 1. - sanitize: (optional) toggles sanitization of molecules as they are read. Defaults to 1. 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=0 [,int=1 [,bool=True [,bool=True]]]]]) __init__( (object)arg1) -> None : C++ signature : void __init__(_object*)
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__iter__( (SmilesMolSupplier)arg1) -> SmilesMolSupplier : C++ signature : RDKit::SmilesMolSupplier* __iter__(RDKit::SmilesMolSupplier*) |
__len__( (SmilesMolSupplier)arg1) -> int : C++ signature : unsigned int __len__(RDKit::SmilesMolSupplier {lvalue}) |
helper for pickle
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next( (SmilesMolSupplier)arg1) -> Mol : Returns the next molecule in the file. Raises _StopIteration_ on EOF. C++ signature : RDKit::ROMol* next(RDKit::SmilesMolSupplier*) |
reset( (SmilesMolSupplier)arg1) -> None : Resets our position in the file to the beginning. C++ signature : void reset(RDKit::SmilesMolSupplier {lvalue}) |
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