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Generating TS for multi-channel reactions #4

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xiaoruiDong opened this issue Sep 16, 2021 · 0 comments
Open

Generating TS for multi-channel reactions #4

xiaoruiDong opened this issue Sep 16, 2021 · 0 comments

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@xiaoruiDong
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In some situations, a reaction can undergo a completely different TS to generate the exact same product.

E.g., Same family but different template [CH2] + CC = CCC or C*CC. The carbene can be inserted into either C-H bond or C-C to generate propane.
I believe there can be cases where a reaction can match different families...

Currently find_reaction_family and generate_complex can only produce one of the matching results. I haven't come up with a good idea of implementing a function returning multiple results. It is easy in writing codes, but difficult in chaining up every piece together and provide a good experience for users to use the information.

It is good to know some thoughts from others.

@xiaoruiDong xiaoruiDong changed the title Generating reactions for symmetric reactants Generating TS for multi-channel reactions Nov 2, 2021
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