Generalizing Reactions:
The Procedure:
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Begin with a mapped reaction. Must be completely mapped pairwise,
all atoms must be shown on both sides of the reaction. Typically, few
reactions (10%) are completely mapped in the database. Fortunately,
most can be easily deduced.
See an example.
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Identify the reacting center. These are atoms
an bonds which change during the reaction.
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Identify the environment around the reacting
center.
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One atom shell,
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additional conjugation, aromaticity.
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Throw away all other atoms and bonds.
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Generate a transformation string, restrict the language to valid
SMILES (which are all valid SMIRKS).