Moved hbp calculator into class SCI-1804 #73
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| # Use default coordination cutoffs unless user overrides | ||
| groups = self.hbp.generate_hbond_groupings(min_donor_prob=self.min_donor_coordination, | ||
| min_acceptor_prob=self.min_acceptor_coordination) |
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🚫 [flake8] <128> reported by reviewdog 🐶
continuation line under-indented for visual indent
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| # Use default coordination cutoffs unless user overrides | ||
| groups = self.hbp.generate_hbond_groupings(min_donor_prob=self.min_donor_coordination, | ||
| min_acceptor_prob=self.min_acceptor_coordination) |
There was a problem hiding this comment.
🚫 [flake8] <128> reported by reviewdog 🐶
continuation line under-indented for visual indent
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jstevens-ccdc
approved these changes
Jan 9, 2025
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Updated scripts using HBP with a class for better performance