That is exactly what I want.
Thank you so much Noel!
Giovanni
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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
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
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
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
> 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
