We've received the input file. Of course there is problem with it, when you
pass it through mol2 file, then your fine. Also obabel reports "-nan"
scores for original molecule, which is bad.
obabel crystal_ligand_flex.sdf -omol2 | obabel -imol2 --conformer --nconf 2
--writeconformers -o smi
Above command will output 2 conformets. I can't pin-point the problem with
this molecule yet,but still there is a solution.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2014-05-13 13:38 GMT+02:00 Douglas Houston <dhous...@staffmail.ed.ac.uk>:
> Can I just check people received the input file? I used the Nabble forum to
> attach it ...
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Generating-a-diverse-set-of-conformers-tp4656011p4657429.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
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