Quoting Rajarshi Guha <rg...@indiana.edu>:
>
> On May 4, 2009, at 4:50 AM, Vincent Le Guilloux wrote:
>
>> Hi,
>>
>> I have an exception while parsing a SMART string using a SMARTQueryTool:
>>
>> csp[i] = new SMARTSQueryTool("O=C1NCCSc2ccccc12");
>>
>> The exception message is the following:
>>
>> org.openscience.cdk.exception.CDKException: The string
>> O=C1NCCSc2ccccc12 is not a valid SMARTS string: Encountered "Sc" at
>> line 1, column 8.
>> Was expecting one of:
>> <EOF>
>> "!" ...
>> "-" ...
>
>
> The parser is misreading the Sc part as scandium rather than a sulphur
> followed by an sp2 carbon. So it's a CDK issue. Can yuo file this as a
> big report?
Sure... What exactly do I have to do ? I'm not aware of protocoles (if
any) to apply when identifying a new bug.
--
Vincent Le Guilloux
Phd Student - ICOA - UMR CNRS 6005
Div. of chemoinformatic and molecular modeling.
University of Orléans
Phone: ++33 2 38 49 45 77
Fax : ++33 2 38 41 72 81
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