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??-87 --+ | 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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(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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