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object --+ | ??.instance --+ | SDMolSupplier
A class which supplies molecules from an SD file. Usage examples: 1) Lazy evaluation: the molecules are not constructed until we ask for them: >>> suppl = SDMolSupplier('in.sdf') >>> for mol in suppl: ... mol.GetNumAtoms() 2) Lazy evaluation 2: >>> suppl = SDMolSupplier('in.sdf') >>> mol1 = suppl.next() >>> mol2 = suppl.next() >>> suppl.reset() >>> mol3 = suppl.next() # mol3 and mol1 are the same: >>> MolToSmiles(mol3)==MolToSmiles(mol1) 3) Random Access: >>> suppl = SDMolSupplier('in.sdf') >>> mol1 = suppl[0] >>> mol2 = suppl[1] NOTE: this will generate an IndexError if the supplier doesn't have that many molecules. 4) Random Access 2: looping over all molecules >>> suppl = SDMolSupplier('in.sdf') >>> nMols = len(suppl) >>> for i in range(nMols): ... suppl[i].GetNumAtoms() Properties in the SD 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 |
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__instance_size__ = 80
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GetItemText( (SDMolSupplier)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::SDMolSupplier {lvalue},unsigned int) |
SetData( (SDMolSupplier)self, (str)data [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=True]]]) -> None : Sets the text to be parsed C++ signature : void SetData(RDKit::SDMolSupplier {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=True [,bool=True [,bool=True]]]) |
_SetStreamIndices( (SDMolSupplier)self, (AtomPairsParameters)locs) -> None : Sets the locations of mol beginnings in the input stream. Be *very* careful with this method. C++ signature : void _SetStreamIndices(RDKit::SDMolSupplier {lvalue},boost::python::api::object) |
__getitem__( (SDMolSupplier)arg1, (int)arg2) -> Mol : C++ signature : RDKit::ROMol* __getitem__(RDKit::SDMolSupplier*,int) |
__init__( (object)arg1) -> None : C++ signature : void __init__(_object*) __init__( (object)arg1, (str)fileName [, (bool)sanitize=True [, (bool)removeHs=True [, (bool)strictParsing=True]]]) -> None : C++ signature : void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=True [,bool=True [,bool=True]]])
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__iter__( (SDMolSupplier)arg1) -> SDMolSupplier : C++ signature : RDKit::SDMolSupplier* __iter__(RDKit::SDMolSupplier*) |
__len__( (SDMolSupplier)arg1) -> int : C++ signature : unsigned int __len__(RDKit::SDMolSupplier {lvalue}) |
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atEnd( (SDMolSupplier)arg1) -> bool : Returns whether or not we have hit EOF. C++ signature : bool atEnd(RDKit::SDMolSupplier {lvalue}) |
next( (SDMolSupplier)arg1) -> Mol : Returns the next molecule in the file. Raises _StopIteration_ on EOF. C++ signature : RDKit::ROMol* next(RDKit::SDMolSupplier*) |
reset( (SDMolSupplier)arg1) -> None : Resets our position in the file to the beginning. C++ signature : void reset(RDKit::SDMolSupplier {lvalue}) |
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