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Water bridge 2nd Order implementation #230

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Changes made:

  • Addition of code for 2nd Order water bridges
  • Implementation of input variable order

we would need to see if we make the order input then in the Fingerprint class and have a default, currently being 1
that the user can then input in the Fingerprint class.

As for the higher water bridge orders we would need to see how we do the recognition of interactions within the
water-water analysis multiple times. Maybe through some looping like some step wise matching

added code for 2nd order water bridges
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codecov bot commented Nov 27, 2024

Codecov Report

Attention: Patch coverage is 29.41176% with 12 lines in your changes missing coverage. Please review.

Project coverage is 93.88%. Comparing base (61e941f) to head (4528599).

Files with missing lines Patch % Lines
prolif/fingerprint.py 29.41% 12 Missing ⚠️
Additional details and impacted files
@@               Coverage Diff                @@
##           water_bridge     #230      +/-   ##
================================================
- Coverage         94.60%   93.88%   -0.73%     
================================================
  Files                21       21              
  Lines              1538     1553      +15     
================================================
+ Hits               1455     1458       +3     
- Misses               83       95      +12     

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