Package rdkit :: Package Chem :: Package Pharm3D :: Module ExcludedVolume
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Source Code for Module rdkit.Chem.Pharm3D.ExcludedVolume

 1  # $Id$ 
 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