@@ -296,10 +296,12 @@ alongside normal group entries. The starred atoms in the forbidden group
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ban the specified reaction recipe from occurring in matched products and reactants.
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In addition for forbidding groups, there is the option of forbidding specific
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- molecules or species. Forbidding a molecule will prevent that exact structure
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- from being generated, while forbidding a species will prevent any of its resonance
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- structures from being generated. To specify a forbidden molecule or species, simply
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- replace the ``group `` keyword with ``molecule `` or ``species ``: ::
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+ molecules or species in ``RMG-database/input/forbiddenStructures.py ``.
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+ Forbidding a molecule will prevent that exact structure from being generated,
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+ while forbidding a species will prevent any of its resonance structures from being
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+ generated. Note that specific molecules or species can only be forbidden globally
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+ and should not be specified in the groups.py file. To specify a forbidden molecule
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+ or species, simply replace the ``group `` keyword with ``molecule `` or ``species ``: ::
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# This forbids a molecule
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forbidden(
@@ -347,4 +349,4 @@ text shows the syntax in groups.py and a schematic is given underneath.
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Individual groups only describe part of the reaction. To describe an entire reaction
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we need one group from each tree, which we call **node templates ** or simply templates.
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(C_pri, O_pri_rad), (H2, O_sec_rad), and (X_H, Y_rad) are all valid examples of templates.
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- Templates can be filled in with kinetic parameters from the training set or rules.
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+ Templates can be filled in with kinetic parameters from the training set or rules.
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