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Count back to 500 NO_JIRA
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scripts/multi_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py

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@@ -81,7 +81,7 @@ def calculate(self):
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print(self.hbp.functional_groups)
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# Generate Training Dataset
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self.hbp.match_fitting_data(count=50) # set to 500 for better representation of functional groups
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self.hbp.match_fitting_data(count=500) # set to 500 for better representation of functional groups
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self.hbp.analyse_fitting_data()
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