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Bond query information not written to CTAB #266

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greglandrum opened this issue May 22, 2014 · 0 comments
Closed

Bond query information not written to CTAB #266

greglandrum opened this issue May 22, 2014 · 0 comments
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The info is parsed, but not written:

In [4]: m = Chem.MolFromMolBlock("""
  Mrv0541 05221412192D          

  2  1  0  0  0  0            999 V2000
   -1.9152    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  5  0  0  0  0
M  END
""")

In [5]: print Chem.MolToMolBlock(m)

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
   -1.9152    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  0  0
M  END


In [6]: print Chem.MolToSmarts(m)
[#6]-,=[#6]
@greglandrum greglandrum added this to the 2014_09_1 milestone May 22, 2014
@greglandrum greglandrum self-assigned this May 22, 2014
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