On Sat, May 11, 2013 at 6:02 PM, Craig James <cja...@emolecules.com> wrote:
>
>
> On Sat, May 11, 2013 at 5:24 PM, Jeff Janes <jeff.ja...@gmail.com> wrote:
>
>>
>> I am using perl with Chemistry::OpenBabel for canonicalizing some smiles
>> strings, using this construct:
>>
>> $obConversion->SetInAndOutFormats("smi", "can")
>>
>> Is there something I can change the "can" to so that it will strip out
>> the stereochemistry?
>>
>
> $obConversion->SetOptions("i", OBConversion::OUTOPTIONS);
>
> That may not be the exact right perl syntax for the
> OBConversion::OUTOPTIONS (I mostly use C++ for OpenBabel stuff).
>
Thanks Craig. With that clue, I was able to track down the correct syntax:
$obConversion->SetOptions("i",
$Chemistry::OpenBabel::OBConversion::OUTOPTIONS);
I think that I may be one of the only people using the Perl bindings. C++
and python seem a lot more popular, at least based on list traffic and
google searches.
Cheers,
Jeff
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