Exemplo n.º 1
0
 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