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object --+ | ??.instance --+ | rdfiltercatalog.FilterMatcherBase --+ | rdfiltercatalog.PythonFilterMatcher --+ | FilterMatcher
FilterMatcher - This class allows creation of Python based filters. Subclass this class to create a Filter useable in a FilterCatalogEntry Simple Example: from rdkit.Chem import rdMolDescriptors class MWFilter(FilterMatcher): def __init__(self, minMw, maxMw): FilterMatcher.__init__(self, "MW violation") self.minMw = minMw self.maxMw = maxMw def IsValid(self): return True def HasMatch(self, mol): mw = rdMolDescriptors.CalcExactMolWt(mol) return not self.minMw <= mw <= self.maxMw
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returns True if the filter matches |
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Inherited from Inherited from Inherited from |
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Inherited from |
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Inherited from |
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__init__( (object)arg1, (object)arg2) -> None : C++ signature : void __init__(_object*,_object*)
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Return True if the filter matches the molecule
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(By default, this calls HasMatch and does not modify matchVect) matchVect is a vector of FilterMatch's which hold the matching filter and the matched query_atom, mol_atom pairs if applicable. To append to this vector: v = MatchTypeVect() v.append(IntPair( query_atom_idx, mol_atom_idx ) ) match = FilterMatch(self, v) matchVect.append( match )
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Must override this function
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GetName( (FilterMatcherBase)arg1) -> str : C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetName(RDKit::FilterMatcherBase {lvalue})
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