Source Code for Module rdkit.DataStructs.BitEnsembleDb

 1  # $Id$ 
 2  # 
 3  # Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC 
 4  # 
 5  #   @@ All Rights Reserved @@ 
 6  #  This file is part of the RDKit. 
 7  #  The contents are covered by the terms of the BSD license 
 8  #  which is included in the file license.txt, found at the root 
 9  #  of the RDKit source tree. 
10  # 
11  """ This functionality gets mixed into the BitEnsemble class 
12   
13  """ 
14  from rdkit.DataStructs.BitEnsemble import BitEnsemble 
15   
16 -def _InitScoreTable(self,dbConn,tableName,idInfo='',actInfo=''): 
17    """ inializes a db table to store our scores 
18   
19      idInfo and actInfo should be strings with the definitions of the id and 
20      activity columns of the table (when desired) 
21   
22    """ 
23    if idInfo: 
24      cols = [idInfo] 
25    else: 
26      cols = [] 
27    for bit in self.GetBits(): 
28      cols.append('Bit_%d smallint'%(bit)) 
29    if actInfo  : 
30      cols.append(actInfo) 
31    dbConn.AddTable(tableName,','.join(cols)) 
32    self._dbTableName=tableName 
33   
34 -def _ScoreToDb(self,sig,dbConn,tableName=None,id=None,act=None): 
35    """ scores the "signature" that is passed in and puts the 
36    results in the db table 
37     
38    """ 
39    if tableName is None: 
40      try: 
41        tableName = self._dbTableName 
42      except AttributeError: 
43        raise ValueError('table name not set in BitEnsemble pre call to ScoreToDb()') 
44    if id is not None: 
45      cols = [id] 
46    else: 
47      cols = [] 
48    score = 0  
49    for bit in self.GetBits(): 
50      b = sig[bit] 
51      cols.append(b) 
52      score += b 
53    if act is not None: 
54      cols.append(act) 
55    dbConn.InsertData(tableName,cols)   
56   
57  BitEnsemble.InitScoreTable = _InitScoreTable 
58  BitEnsemble.ScoreToDb = _ScoreToDb 
59