E/Z isomerisation/ double bond rotation reactions

[ffmulks]

Hello again,

I ran into a reaction class that should be easy enough to implement but does not seem to be implemented at the moment:

C/C=C/C>>C/C=C\C

E/Z-isomerisation by double bond rotation. I am sure with the current framework that I can work around it, but the reaction optimiser should perhaps learn that?

All the best, Florian

[t-young31]

Hi – thanks for the suggestion 😄

Those kind of reactions weren't the initial target but definitely could be included, with a modest amount of effort. I don't have time to work on this right now but hopefully in the reasonably near future!

[ffmulks]

Well, I am not planning to touch a single quantum chemical input file anymore manually now that I have set up my group to work with autodE, so I will find the workarounds to do just about anything within the Python framework:D

Tom Young @.***> schrieb am Sa., 3. Sep. 2022, 18:15:

Hi – thanks for the suggestion 😄

Those kind of reactions weren't the initial target but definitely could be included, with a modest amount of effort. I don't have time to work on this right now but hopefully in the reasonably near future!

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