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Evaluate reintroduction of auxillary interfragment bonds #216

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eljost opened this issue Jul 14, 2022 · 0 comments
Open

Evaluate reintroduction of auxillary interfragment bonds #216

eljost opened this issue Jul 14, 2022 · 0 comments
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@eljost
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eljost commented Jul 14, 2022

After switchting to a fragment connection scheme using KMeans no auxillary interfragment bonds are defined anymore. We should check/evaluate if they should be reintroduced.

Overall, should be superior in such cases.
eljost pushed a commit that referenced this issue Jul 15, 2022
mod: define more interfragment bonds
d805358 
relevant for #216. Given situations like Diels-alder-ts searches where
multiple bonds are formed simultaneously, defining only one
interfragment bond of minimal distance is not enoguh.

now more bonds are considered.
eljost pushed a commit that referenced this issue Jul 18, 2022
reintroduced aux interfrag coords
dadbfa9 
see #216
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@eljost