pKaTool/pKaTool_main.py
def select_irregular_titcurvs(self):
        """Select irregular titration curves based on a fit to the Henderson-Hasselbalch equation"""
        self.selected_groups=[]
        import pKarun.pKa_general
        X=pKarun.pKa_general.pKanalyse()
        for group in self.groups:
            #
            # Include only groups with a pKa value
            #
            if self.pkavals[group]['pKa']:
                solution,sq=X.fit_to_henderson(self.titration_curves[group])
                if abs(solution[0])<self.irr_cutoff.get():
                    if not group in self.selected_groups:
                        self.selected_groups.append(group)
        self.update_selected_groups()
        return
Select irregular titration curves based on a fit to the Henderson-Hasselbalch equation
Select irregular titration curves based on a fit to the Henderson-Hasselbalch equation
Select irregular titration curves based on a fit to the Henderson - Hasselbalch equation
def select_irregular_titcurvs(self):
        self.selected_groups=[]
        import pKarun.pKa_general
        X=pKarun.pKa_general.pKanalyse()
        for group in self.groups:
             Include only groups with a pKa value
            if self.pkavals[group]['pKa']:
                solution,sq=X.fit_to_henderson(self.titration_curves[group])
                if abs(solution[0])<self.irr_cutoff.get():
                    if not group in self.selected_groups:
                        self.selected_groups.append(group)
        self.update_selected_groups()
        return
def select_irregular_titcurvs ( self ) : self . selected_groups = [ ] import pKarun . pKa_general X = pKarun . pKa_general . pKanalyse ( ) for group in self . groups : if self . pkavals [ group ] [ 'pKa' ] : solution , sq = X . fit_to_henderson ( self . titration_curves [ group ] ) if abs ( solution [ 0 ] ) < self . irr_cutoff . get ( ) : if not group in self . selected_groups : self . selected_groups . append ( group ) self . update_selected_groups ( ) return
Select irregular titration curves based on a fit to the Henderson-Hasselbalch equation
Select irregular titration curves based on a fit to the Henderson - Hasselbalch equation
"""Select irregular titration curves based on a fit to the Henderson-Hasselbalch equation""" # # Include only groups with a pKa value #
self