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Update src/mindlessgen/generator/main.py
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Co-authored-by: Marcel Mueller <[email protected]>
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lmseidler and marcelmbn authored Feb 19, 2025
1 parent 9ed1187 commit 96cf1b6
Showing 1 changed file with 6 additions and 1 deletion.
7 changes: 6 additions & 1 deletion src/mindlessgen/generator/main.py
Original file line number Diff line number Diff line change
Expand Up @@ -278,7 +278,12 @@ def single_molecule_step(
cycle: int,
stop_event: Event,
) -> Molecule | None:
"""Execute one step in a single molecule generation. Returns None if stop_event is set at any point."""
"""
Execute one step in a single molecule generation.
Returns None if
... stop_event is set at any point.
... if the molecule generation failed for this trial.
"""

if stop_event.is_set():
return None # Exit early if a molecule has already been found
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