On Jul 8, 2010, at 12:24 PM, Tim Vandermeersch wrote:
>>> It seems that the OBMol::FindChiralCenters() has been commented out in
>>> the latest development code. Is there a reason for this or do I just
>>> miss something?
>>
>> Yes, the function is obsolete and has been replaced by the new
>> FindStereogenicUnits function (include/openbabel/stereo.h,
>> src/stereo/perception.cpp).
I'm not so thrilled about this -- what you're saying is that the current
development version is not backwards-compatible API. Can't we simply have the
old FindChiralCenters code call FindStereogenicUnits and mark tetrahedral
chiral atoms?
In fact, wouldn't just something like this work?
OBMol::FindChiralCenters()
{
this->IsChiral(); // throw away result
}
Cheers,
-Geoff
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