PEATDB/Ekin/Titration.py
def extractpKas(cls, DB, col, names=None, minspan=0.06, reliable=True,
                        titratable=True, silent=False):
        """Extract all or just reliable pKas from a set of ekin projects in the
           DB.
           Returns a dictionary with record/dataset keys storing pka info"""

        cls.getProtNames(DB)
        #print names
        if silent == False:
            print 'extracting pka values..'
        pkainfo={}
        total=0
        for prot in DB.getRecs():

            name = cls.protnames[prot]
            if names != None and name not in names:
                continue
            if not DB[prot].has_key(col):
                continue
            if silent == False:
                print 'processing %s' %name
            E = DB[prot][col]
            pkainfo[name] = cls.findpKas(E, titratable=titratable,
                                         reliable=reliable, minspan=minspan)

            if silent == False: print 'found %s values' %len(pkainfo[name])
            total+=len(pkainfo[name])
        if silent == False:
            print 'extracted %s total pKa values' %total
            print '------------------------------------'
        return pkainfo
Extract all or just reliable pKas from a set of ekin projects in the
           DB.
           Returns a dictionary with record/dataset keys storing pka info
Extract all or just reliable pKas from a set of ekin projects in the
DB.
Returns a dictionary with record/dataset keys storing pka info
Extract all or just reliable pKas from a set of ekin projects in the DB . Returns a dictionary with record / dataset keys storing pka info
def extractpKas(cls, DB, col, names=None, minspan=0.06, reliable=True,
                        titratable=True, silent=False):
        cls.getProtNames(DB)
        if silent == False:
            print 'extracting pka values..'
        pkainfo={}
        total=0
        for prot in DB.getRecs():
            name = cls.protnames[prot]
            if names != None and name not in names:
                continue
            if not DB[prot].has_key(col):
                continue
            if silent == False:
                print 'processing %s' %name
            E = DB[prot][col]
            pkainfo[name] = cls.findpKas(E, titratable=titratable,
                                         reliable=reliable, minspan=minspan)
            if silent == False: print 'found %s values' %len(pkainfo[name])
            total+=len(pkainfo[name])
        if silent == False:
            print 'extracted %s total pKa values' %total
            print '------------------------------------'
        return pkainfo
def extractpKas ( cls , DB , col , names = None , minspan = 0.06 , reliable = True , titratable = True , silent = False ) : cls . getProtNames ( DB ) if silent == False : print 'extracting pka values..' pkainfo = { } total = 0 for prot in DB . getRecs ( ) : name = cls . protnames [ prot ] if names != None and name not in names : continue if not DB [ prot ] . has_key ( col ) : continue if silent == False : print 'processing %s' % name E = DB [ prot ] [ col ] pkainfo [ name ] = cls . findpKas ( E , titratable = titratable , reliable = reliable , minspan = minspan ) if silent == False : print 'found %s values' % len ( pkainfo [ name ] ) total += len ( pkainfo [ name ] ) if silent == False : print 'extracted %s total pKa values' % total print '------------------------------------' return pkainfo
Extract all or just reliable pKas from a set of ekin projects in the
DB.
Extract all or just reliable pKas from a set of ekin projects in the DB .
"""Extract all or just reliable pKas from a set of ekin projects in the
           DB.
           Returns a dictionary with record/dataset keys storing pka info""" #print names
cls
DB
col
names
minspan
reliable
titratable
silent