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Viewing changes to rdkit/Chem/BRICS.py

  • Committer: Package Import Robot
  • Author(s): Michael Banck
  • Date: 2012-05-18 15:09:10 UTC
  • mfrom: (2.1.2 sid)
  • Revision ID: package-import@ubuntu.com-20120518150910-0wavbii0kr13pifa
Tags: 201203-1
New upstream release.

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rdkit/Chem/BRICS.py
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# $Id: BRICS.py 1676 2011-03-26 06:30:10Z glandrum $
 
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# $Id: BRICS.py 2009 2012-03-30 09:51:21Z glandrum $
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#
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#  Copyright (c) 2009, Novartis Institutes for BioMedical Research Inc.
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#  All rights reserved.
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  >>> sorted(res)
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  ['CCCOCc1cc(-c2ncccc2)ccc1', '[14*]c1ncccc1', '[16*]c1cc(-c2ncccc2)ccc1', '[16*]c1cccc(COCCC)c1', '[3*]OCCC', '[3*]OCc1cc(-c2ncccc2)ccc1', '[4*]CCC', '[4*]Cc1cc(-c2ncccc2)ccc1', '[8*]COCCC']
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  setting a minimum size for the fragments:
 
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  >>> m = Chem.MolFromSmiles('CCCOCC')
 
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  >>> res = list(BRICSDecompose(m,keepNonLeafNodes=True,minFragmentSize=2))
 
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  >>> sorted(res)
 
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  ['CCCOCC', '[3*]OCC', '[3*]OCCC', '[4*]CC', '[4*]CCC']
 
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  >>> m = Chem.MolFromSmiles('CCCOCC')
 
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  >>> res = list(BRICSDecompose(m,keepNonLeafNodes=True,minFragmentSize=3))
 
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  >>> sorted(res)
 
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  ['CCCOCC', '[3*]OCC', '[4*]CCC']
 
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  >>> res = list(BRICSDecompose(m,minFragmentSize=2))
 
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  >>> sorted(res)
 
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  ['[3*]OCC', '[3*]OCCC', '[4*]CC', '[4*]CCC']
 
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  """
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  global reactions