Implementation of Water Bridge Interaction Calculation #225
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addition of run_bridged_analysis
adjusted to have the metadata under the WaterBridge key with addition of _ligand_water and _water_protein additions
added suggested adjustments
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@talagayev I'm going to clone this branch directly onto the ProLIF repo, close this PR and open a new one using the new branch so that the codecov upload stops failing. |
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Adds water-mediated interactions to Prolif
Changes made:
run_bridged_analysisto calculate water-mediated interactions