Yes, MDLV2000Reader gets the same result to IteratingMDLReader.
Charlie
On Tue, Nov 17, 2009 at 10:56 PM, Rajarshi Guha <[email protected]>wrote:
> 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 <[email protected]> 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
>> <[email protected]>wrote:
>>
>>>
>>>
>>> On Tue, Nov 17, 2009 at 8:29 AM, Noel O'Boyle <[email protected]>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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