Hello,
For sets that are not extremly big (as it could get quite long), I'd
suggest converting to smiles and counting the lines:
obabel input.mol2 -o smi | wc -l
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/8/20 Dimitri Maziuk <dmaz...@bmrb.wisc.edu>
> On 08/20/2013 12:32 PM, Noel O'Boyle wrote:
> > I usually use grep too, but I understand what you're saying - it's a
> > common task we should automate (e.g. "-ocount"). In the meanwhile, you
> > could speed it up quite a bit by turning off some of the perception,
> > i.e. -aT (read title only).
>
> python:
> cnt = 0
> for mol in readfile( ... ) : cnt += 1
> print cnt, "molecules"
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
>
> ------------------------------------------------------------------------------
> Introducing Performance Central, a new site from SourceForge and
> AppDynamics. Performance Central is your source for news, insights,
> analysis and resources for efficient Application Performance Management.
> Visit us today!
> http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
------------------------------------------------------------------------------
Introducing Performance Central, a new site from SourceForge and
AppDynamics. Performance Central is your source for news, insights,
analysis and resources for efficient Application Performance Management.
Visit us today!
http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
