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Add AtomMappingError #440

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merged 5 commits into from
Jan 7, 2025
Merged

Add AtomMappingError #440

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14bd44a
add an atom mapping error
jthorton Dec 10, 2024
7c47709
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 10, 2024
b5997ec
Merge branch 'main' into mapping_error
jthorton Dec 12, 2024
afd4661
Merge branch 'main' into mapping_error
dotsdl Dec 18, 2024
378a11e
Merge branch 'main' into mapping_error
dotsdl Jan 7, 2025
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1 change: 1 addition & 0 deletions gufe/mapping/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,4 +4,5 @@
from .atom_mapper import AtomMapper
from .atom_mapping import AtomMapping
from .componentmapping import ComponentMapping
from .errors import AtomMappingError
from .ligandatommapping import LigandAtomMapping
6 changes: 6 additions & 0 deletions gufe/mapping/errors.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
# This code is part of OpenFE and is licensed under the MIT license.
# For details, see https://github.com/OpenFreeEnergy/gufe


class AtomMappingError(Exception):
"""Error when an atom mapping could not be created."""
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