It's gone worryingly quiet ...
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Well, you have been asked to provide your input file for easier debugging, one
option could be to try that…
Anyway, obconformer only outputs one conformer according to it’s documentation,
that one is written on stdout, so it’s included in your output (which by the
way didn’t appear when I read t
>
> Message: 2
> Date: Wed, 7 May 2014 05:45:46 -0700 (PDT)
> From: Douglas Houston
> Subject: Re: [Open Babel] Generating a diverse set of conformers
> To: openbabel-discuss@lists.sourceforge.net
> Message-ID: <1399466746210-4657403.p...@n4.nabble.com>
> Content-Type: text/plain; charset=us-asc
Here is how to create 3 conformers starting from a SMILES string
>obabel -L conformer
One of the ops
conformerConformer Searching (not displayed in GUI)
Typical usage: obabel infile.xxx -O outfile.yy --conformer --nconf
options: description
--logoutput a log of th
Is it possible to automatically update the molecular coordinates in sdf file
after obgen was run on it or this should be done by copy/paste method?
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It seems to be working. Thanks a lot.
2014-05-07 19:46 GMT-04:00 David Hall :
> Never written something like this, but briefly looking at some code in
> openbabel for reading molecules, you should do
>
> atom = obMol.NewAtom();
>
> At the beginning of each loop. Your code looks like it is just du
