PEATDB/plugins/titranalysis.py
def addpKaTables(self, DB, names, col='1H NMR'):
        """Create labbook tables for 'real' pKas for required proteins"""
        t = TitrationAnalyser()
        prots = t.getProtNames(DB)
        for name in names:
            recname = DB.getRecordName(name)
            E = DB[recname][col]
            titrresidues = t.getResidues(E, titratable=True)
            S = DB.createLabbookSheet(name+'.pKas')
            for r in titrresidues:
                d, res, resnum = r
                pKa = ''
                S.addRecord(res+resnum,pka=pKa,resname=res,
                            resnum=resnum,error='')
            DB.saveLabbook(name+'.pKas', S)
        DB.saveLabbooktoFile('titdb.labbook')
        return
Create labbook tables for 'real' pKas for required proteins
Create labbook tables for 'real' pKas for required proteins
Create labbook tables for ' real ' pKas for required proteins
def addpKaTables(self, DB, names, col='1H NMR'):
        t = TitrationAnalyser()
        prots = t.getProtNames(DB)
        for name in names:
            recname = DB.getRecordName(name)
            E = DB[recname][col]
            titrresidues = t.getResidues(E, titratable=True)
            S = DB.createLabbookSheet(name+'.pKas')
            for r in titrresidues:
                d, res, resnum = r
                pKa = ''
                S.addRecord(res+resnum,pka=pKa,resname=res,
                            resnum=resnum,error='')
            DB.saveLabbook(name+'.pKas', S)
        DB.saveLabbooktoFile('titdb.labbook')
        return
def addpKaTables ( self , DB , names , col = '1H NMR' ) : t = TitrationAnalyser ( ) prots = t . getProtNames ( DB ) for name in names : recname = DB . getRecordName ( name ) E = DB [ recname ] [ col ] titrresidues = t . getResidues ( E , titratable = True ) S = DB . createLabbookSheet ( name + '.pKas' ) for r in titrresidues : d , res , resnum = r pKa = '' S . addRecord ( res + resnum , pka = pKa , resname = res , resnum = resnum , error = '' ) DB . saveLabbook ( name + '.pKas' , S ) DB . saveLabbooktoFile ( 'titdb.labbook' ) return
Create labbook tables for 'real' pKas for required proteins
Create labbook tables for ' real ' pKas for required proteins
"""Create labbook tables for 'real' pKas for required proteins"""
self
DB
names
col