Hi Dimitri,
Try to do that for 20mln molecules, I guarantee you it'll kill your
machine. The point is to skip n molecules at the beginning of the file, and
do it efficiently(aka, read only desired range on n-m molecules). You're
probably right, C also has to read therm, but other than recognizing the
beginning and the end of the molecule it wouldn't do anything especially
kekulization and bonding etc.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/12/3 Dimitri Maziuk <dmaz...@bmrb.wisc.edu>
> On 2013-12-03 04:28, Maciek Wójcikowski wrote:
> > Hello,
> >
> > I'd like to ask, if it's somehow possible to use first [-f] and last
> > [-l] options via python bindings?
>
> last = list(mols)[-1] ? -- I haven't tried myself. I suspect even in c++
> you still have to actually read them all in to get random access...
>
> Dima
>
>
>
>
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