Command line conversion of InChI to Mol with babel

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Command line conversion of InChI to Mol with babel

Ronan Fleming
Hi,

firstly, well done to all the developers for producing such a useful
set of tools. My question is whether it is possible to use babel to
convert a single InChI to a mol file from the command line, like

babel -iinchi filein.inchi -omol fileout.mol

except having the actual InChI string in the command line, rather than
reading it from filein.inchi ?

Ronan

Open Babel 2.2.3 -- Sep 16 2009 -- 15:58:15

--
Mr. Ronan MT Fleming B.V.M.S. Dip. Math. Ph.D.
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Research Scientist,
Center for Systems Biology,
University of Iceland.
http://systemsbiology.hi.is/
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Re: Command line conversion of InChI to Mol with babel

Tim Vandermeersch
Hi,

On Fri, Sep 18, 2009 at 4:27 PM, Ronan Fleming
<[hidden email]> wrote:
> Hi,
>
> firstly, well done to all the developers for producing such a useful
> set of tools. My question is whether it is possible to use babel to
> convert a single InChI to a mol file from the command line, like
>
> babel -iinchi filein.inchi -omol fileout.mol

On linux and MacOS:

echo "CCCC" | babel -ismi -omol

Not sure about windows though.

Tim

> except having the actual InChI string in the command line, rather than
> reading it from filein.inchi ?
>
> Ronan
>
> Open Babel 2.2.3 -- Sep 16 2009 -- 15:58:15
>
> --
> Mr. Ronan MT Fleming B.V.M.S. Dip. Math. Ph.D.
> -----------------------------------------------------------------
> Research Scientist,
> Center for Systems Biology,
> University of Iceland.
> http://systemsbiology.hi.is/
> -----------------------------------------------------------------
>
> ------------------------------------------------------------------------------
> Come build with us! The BlackBerry&reg; Developer Conference in SF, CA
> is the only developer event you need to attend this year. Jumpstart your
> developing skills, take BlackBerry mobile applications to market and stay
> ahead of the curve. Join us from November 9&#45;12, 2009. Register now&#33;
> http://p.sf.net/sfu/devconf
> _______________________________________________
> OpenBabel-discuss mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>

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Re: Command line conversion of InChI to Mol with babel

Igor Filippov [Contr]
In reply to this post by Ronan Fleming

echo "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3"|babel -iinchi -  -omol -

 OpenBabel09180910502D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
M  END
1 molecule converted
12 audit log messages


On Fri, 2009-09-18 at 14:27 +0000, Ronan Fleming wrote:

> Hi,
>
> firstly, well done to all the developers for producing such a useful
> set of tools. My question is whether it is possible to use babel to
> convert a single InChI to a mol file from the command line, like
>
> babel -iinchi filein.inchi -omol fileout.mol
>
> except having the actual InChI string in the command line, rather than
> reading it from filein.inchi ?
>
> Ronan
>
> Open Babel 2.2.3 -- Sep 16 2009 -- 15:58:15
>


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Re: Command line conversion of InChI to Mol with babel

karapetk
How about converting non standard inchi to molfile?
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Re: Command line conversion of InChI to Mol with babel

phamyen123
In reply to this post by Ronan Fleming
Thanks for sharing the information. It is very useful for my future. keep sharing
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Re: Command line conversion of InChI to Mol with babel

nguyenthaovan
Thanks a lot for the post. It has helped me get some nice ideas. I hope I will see some really good result soon.
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Re: Command line conversion of InChI to Mol with babel

arianapham
In reply to this post by Ronan Fleming
Your blog is really interesting and inspirational to many. I'll be looking forward for more of your posts website
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Re: Command line conversion of InChI to Mol with babel

dejaolsone
In reply to this post by Ronan Fleming
I told myself that I need to live happily, no matter whether anyone is interested in me or not. Because one can also live a beautiful life  the impossible quiz