RDMC icon indicating copy to clipboard operation
RDMC copied to clipboard

Generating TS for multi-channel reactions

Open xiaoruiDong opened this issue 3 years ago • 0 comments

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 avatar Sep 16 '21 16:09 xiaoruiDong