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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.
The text was updated successfully, but these errors were encountered:
xiaoruiDong
changed the title
Generating reactions for symmetric reactants
Generating TS for multi-channel reactions
Nov 2, 2021
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
andgenerate_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.
The text was updated successfully, but these errors were encountered: