> Note that an output format is not used but something still has to be there.
> Writing the functionality as an output format -ocount as suggested by Noel
> would be clearer but I didn't find it easy to do.
I suspect the op will be slightly faster than an output format due to overhead.
-Geoff
Hi there,
I learned how to perform 2D alignment of structures by reading a
previous thread (http://forums.openbabel.org/Aligning-td4422401.html),
and the functionality is really nice; now, I would like to do this from
inside a Python script. Is this possible with the API?
Thank you,
- Lee-Pi
On 08/21/2013 10:41 AM, Chris Morley wrote:
> obabel 10dataset.sdf -onul --count
...
> Note that an output format is not used but something still has to be
> there. Writing the functionality as an output format -ocount as
> suggested by Noel would be clearer but I didn't find it easy to do.
Off
On 17/08/2013 20:09, Chris Swain wrote:
Is there a way to simply count the number of molecules in a file?
There is an API command OBConversion::NumInputObjects() which works with
most multi-molecule formats (although it looks faulty for mol2). It is
currently not exposed in the obabel interfa
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
> On 08/20/2013 12:32 PM, Noe
That is exactly what I want.
Thank you so much Noel!
Giovanni
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