Source Code for Module rdkit.Chem.Pharm3D.ExcludedVolume

 1  # $Id: ExcludedVolume.py 1528 2010-09-26 17:04:37Z glandrum $ 
 2  # 
 3  # Copyright (C) 2004-2006 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 -class ExcludedVolume(object): 
12 -  def __init__(self, featInfo,index=-1,exclusionDist=3.0): 
13      """ 
14      featInfo should be a sequence of ([indices],min,max) tuples 
15   
16      """ 
17      self.index = index 
18      try: 
19        l = len(featInfo) 
20      except AttributeError: 
21        raise ValueError,'featInfo argument must be a sequence of sequences' 
22   
23      if not len(featInfo): 
24        raise ValueError,'featInfo argument must non-empty' 
25         
26      try: 
27        a,b,c = featInfo[0] 
28      except Type: 
29        raise ValueError,'featInfo elements must be 3-sequences' 
30      except ValueError: 
31        raise ValueError,'featInfo elements must be 3-sequences' 
32   
33      self.featInfo = featInfo[:] 
34      self.exclusionDist = exclusionDist 
35      self.pos = None 
36