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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.
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
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