Source Code for Module rdkit.DataStructs.BitEnsembleDb

 1  # $Id: BitEnsembleDb.py 997 2009-02-25 06:12:43Z glandrum $ 
 2  # 
 3  # Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC 
 4  # 
 5  #   @@ All Rights Reserved  @@ 
 6  # 
 7  """ This functionality gets mixed into the BitEnsemble class 
 8   
 9  """ 
10  from rdkit.DataStructs.BitEnsemble import BitEnsemble 
11   
12 -def _InitScoreTable(self,dbConn,tableName,idInfo='',actInfo=''): 
13    """ inializes a db table to store our scores 
14   
15      idInfo and actInfo should be strings with the definitions of the id and 
16      activity columns of the table (when desired) 
17   
18    """ 
19    if idInfo: 
20      cols = [idInfo] 
21    else: 
22      cols = [] 
23    for bit in self.GetBits(): 
24      cols.append('Bit_%d smallint'%(bit)) 
25    if actInfo  : 
26      cols.append(actInfo) 
27    dbConn.AddTable(tableName,','.join(cols)) 
28    self._dbTableName=tableName 
29   
30 -def _ScoreToDb(self,sig,dbConn,tableName=None,id=None,act=None): 
31    """ scores the "signature" that is passed in and puts the 
32    results in the db table 
33     
34    """ 
35    if tableName is None: 
36      try: 
37        tableName = self._dbTableName 
38      except AttributeError: 
39        raise ValueError,'table name not set in BitEnsemble pre call to ScoreToDb()' 
40    if id is not None: 
41      cols = [id] 
42    else: 
43      cols = [] 
44    score = 0  
45    for bit in self.GetBits(): 
46      b = sig[bit] 
47      cols.append(b) 
48      score += b 
49    if act is not None: 
50      cols.append(act) 
51    dbConn.InsertData(tableName,cols)   
52   
53  BitEnsemble.InitScoreTable = _InitScoreTable 
54  BitEnsemble.ScoreToDb = _ScoreToDb 
55