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Error when reconnecting internal bonds #34

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cvmbb opened this issue Dec 12, 2022 · 1 comment
Open

Error when reconnecting internal bonds #34

cvmbb opened this issue Dec 12, 2022 · 1 comment

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@cvmbb
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cvmbb commented Dec 12, 2022

Hi,

first of all, thanks for maintaining this very nice code! When using internal bonds we experienced some
issue when reconnecting those bonds.

"Error in Molecule::breadthFirstSearch, m is null.
Likely an internal error where a MappingSet is on a list and
is not actually mapped to any molecule!"

Looking into the code, the Molecule object seems to be a null pointer for some cases, which leads
to crashes (e.g. when calling traverseBondedNeighborhood). However, the reason for that is unclear to me.

A minimal working example bng file is attached. Perhaps you have some ideas here? The issue may be related to this bug.

mwe.bngl.txt

Kind regards,
Chris

@ASinanSaglam
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I will take a look at this very soon, sorry for the delay and thank you for reporting!

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