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. ----------------------------------------------------------------- Research Scientist, Center for Systems Biology, University of Iceland. http://systemsbiology.hi.is/ ----------------------------------------------------------------- ------------------------------------------------------------------------------ Come build with us! The BlackBerry® 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 9-12, 2009. Register now! http://p.sf.net/sfu/devconf _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
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® 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 9-12, 2009. Register now! > http://p.sf.net/sfu/devconf > _______________________________________________ > OpenBabel-discuss mailing list > [hidden email] > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Come build with us! The BlackBerry® 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 9-12, 2009. Register now! http://p.sf.net/sfu/devconf _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
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 > ------------------------------------------------------------------------------ Come build with us! The BlackBerry® 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 9-12, 2009. Register now! http://p.sf.net/sfu/devconf _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
How about converting non standard inchi to molfile?
|
In reply to this post by Ronan Fleming
Thanks for sharing the information. It is very useful for my future. keep sharing
http://bit.ly/31LKX1J |
Thanks a lot for the post. It has helped me get some nice ideas. I hope I will see some really good result soon.
gmail login hotmail login |
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
|
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
|
Free forum by Nabble | Edit this page |