Thanks all! Sorry if it's a silly question, but I'm not a chemist :) Em quinta-feira, 28 de julho de 2016, Roger Baer <r...@gmx.ch> escreveu:
> Hi Geoff > > In the text you did mention i happened to find a typo. > http://opensmiles.org/opensmiles.html > > > CCC=O > > propanol > There should be written propan*a*l (Propionaldehyde) instead of propanol. > > Kind regards from sunny Zurich > > Roger > *Gesendet:* Montag, 25. Juli 2016 um 18:29 Uhr > *Von:* "Geoffrey Hutchison" <geoff.hutchi...@gmail.com > <javascript:_e(%7B%7D,'cvml','geoff.hutchi...@gmail.com');>> > *An:* avogadro-discuss@lists.sourceforge.net > <javascript:_e(%7B%7D,'cvml','avogadro-discuss@lists.sourceforge.net');> > *Betreff:* Re: [Avogadro-Discuss] SMILES strings > > My question is, is there a code that I could use to generate these > strings, or at least a source that would help me understand the rationale > for generating the substituted cyclohexane with a SMILES string? > > > There’s lots of documentation (and examples) on SMILES, e.g. > http://opensmiles.org/opensmiles.html > > Moreover, you can take a SMILES string and insert it in Avogadro: > > http://manual.avogadro.cc/content/2-building-molecules/7-building-with-smiles.html > > Hope that helps, > -Geoff > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and > traffic > patterns at an interface-level. Reveals which users, apps, and protocols > are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity > planning > reports.http://sdm.link/zohodev2dev > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > <javascript:_e(%7B%7D,'cvml','Avogadro-Discuss@lists.sourceforge.net');> > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss > -- --- Prof. Dr. Marcos Verissimo Alves Prof. Adjunto II, Curso de Física Computacional Coordenador Pro-Tempore do Polo 15 do Mestrado Nacional Profissional em Ensino de Física - SBF/Capes Instituto de Ciências Exatas, Polo Universitário de Volta Redonda Universidade Federal Fluminense Volta Redonda - RJ, Brasil
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