Do you see the problem with MDLV2000Reader (which is what the iterating
version uses internally)?
On Tue, Nov 17, 2009 at 9:51 AM, Charlie Zhu <zh.char...@gmail.com> wrote:
> Hi,
>
> I attached the original SDF file for those interested. The file was
> exported from Zinc.
>
> It will produce below SMILES when using IteratingMDLReader and
> SmilesGenerator
>
>
> [H]OC2=NN(C(=O)C=3C(=O)c1c([H])c([H])c(c([H])c1N([H])C2=3)Cl)C([H])([H])C#Cc4c([H])nc([H])c([H])c4([H])
>
> And below SMILES is outputed when using MDLReader and SmilesGenerator
>
> [H]NC2=CC(N(=C)O=3C(=C)C1=[H](C([H])=C(O)C([H])=C1([H]))O(N)C2=3)C([H])([H])C#CC=4C([H])=CN
>
> I am using CDK-1.2.3.jar on Windows 7 x64.
>
> Charlie
>
>
> On Tue, Nov 17, 2009 at 9:34 PM, Rajarshi Guha <rajarshi.g...@gmail.com>wrote:
>
>>
>>
>> On Tue, Nov 17, 2009 at 8:29 AM, Noel O'Boyle <baoille...@gmail.com>wrote:
>>
>>> BTW, the other more common use of bond symbols at ring closures is to
>>> designate cis/trans stereochemistry at a ring closure. See
>>>
>>> http://baoilleach.blogspot.com/2009/04/are-you-on-my-side-or-not-its-ez.html
>>>
>>
>> Gah! Of course.
>>
>>
>>
>> --
>> Rajarshi Guha
>> NIH Chemical Genomics Center
>>
>>
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>
--
Rajarshi Guha
NIH Chemical Genomics Center
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