2010/1/21 Vinay M <[email protected]>
> Hi everyone
>
> I have bee using babel for molecular calculations and conversion.
> I encountered unexpected results when I used babel for conversion and for
> Molecular calculation.
>
> babel -isdf XXX -ocan this the commend used for conversion, from sdf to
> canonical
> When we again convert the sdf output to cannonical, we get different
> cannonical smiles.
>
I don't understand. Can you provide the exact command line you used for each
conversion using the filenames in your .tar.gz?
>
> And in obprop.
> if we use canonical smiles as input for obprop calculations we get all the
> molecular calculations and canonical strings.
> When we use the same compound, but sdf as input for obporp we get a
> different canonical smiles, and i have checked those two compunds, there
> bond order are changed.
>
> I have attached the example files with which i have worked. Kindly have a
> look. Kindly respond to this issue.
>
> Vinay
>
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Throughout its 18-year history, RSA Conference consistently attracts the
world's best and brightest in the field, creating opportunities for Conference
attendees to learn about information security's most important issues through
interactions with peers, luminaries and emerging and established companies.
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