Re: [Avogadro-Discuss] SMILES strings

[Roger Baer]

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 propanal (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>
An: 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
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