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WELL_GAP
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@JintaoWu98
JintaoWu98 committed Dec 3, 2024
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DE_THRESHOLD = 5.

# The gap (in degrees) that defines different wells
WELL_GAP = 31
WELL_GAP = 5

# The maximum number of times to iteratively search for the lowest conformer
MAX_COMBINATION_ITERATIONS = 25
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