forked from enviPath/enviPy
[Feature] Implemented SMARTS filtering for Rules (#246)
Reactant Filter SMARTS as well as Product Filter SMARTS are now reflected when applying rules. Fixes #245 Co-authored-by: Tim Lorsbach <tim@lorsba.ch> Reviewed-on: enviPath/enviPy#246
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@ -1241,7 +1241,12 @@ class SimpleAmbitRule(SimpleRule):
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return "simple-rule"
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def apply(self, smiles):
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return FormatConverter.apply(smiles, self.smirks)
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return FormatConverter.apply(
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smiles,
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self.smirks,
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reactant_filter_smarts=self.reactant_filter_smarts,
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product_filter_smarts=self.product_filter_smarts,
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)
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@property
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def reactants_smarts(self):
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