[Kalzium] [OpenBabel-Devel] Can I read these CML-properties in OB 2.1?
geoff at geoffhutchison.net
Fri Nov 17 19:47:46 CET 2006
On Nov 17, 2006, at 1:36 PM, Carsten Niehaus wrote:
> After grepping OpenBabels code (todays svn/trunk) I found no way to
> read these
> properties. So the only way around this seems to be to write a XML-
No, it's not even that hard. You'd just need to add a small amount of
code to the existing CML parser to read the particular tags/
properties that you want.
Depending on the property of interest, there may also be a need for
some improvement on the existing OBGenericData classes. Right now,
it's easy to store key/value strings, but of course XML can be a bit
more complicated with multiple attributes added to that mix.
> Or just a lack of manpower and it will come when somebody is
> willing to do it?
Bingo. Add in the relatively small number of CML files which I've
encountered with this sort of tagging.
I don't think adding this code would be difficult -- if you have a
bit of time, I'd be happy to give you pointers. I'm not sure I'd have
the time to do it myself right now.
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