Re: [Open Babel] Generating a diverse set of conformers

[Maciek W. <ma...@wo...>]

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
ma...@wo...


2014-05-13 13:38 GMT+02:00 Douglas Houston <dho...@st...>:

> Can I just check people received the input file? I used the Nabble forum to
> attach it ...
>
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