While Dr. Guillaume is correct, there are some ways to find known molecules
given the formula by hacking InChI strings.
For example just google search the formula with the InChI prefix, e.g.,
InChI=1S/C16H14O10.
https://www.google.com/search?safe=off&rlz=1C5CHFA_enUS700US700&ei=4ltwW5yzLYvBjwS99Lxo&q=InChI%3D1S%2FC16H14O10&oq=InChI%3D1S%2FC16H14O10&gs_l=psy-ab.3...12974.14243.0.14525.7.6.1.0.0.0.112.606.3j3.6.0....0...1.1j2.64.psy-ab..0.4.301...0i30k1.0.ldK3c6vZkjw
For a more complete search you could download all 922M substances from ZINC
and create the InChI strings for all of them:
http://zinc15.docking.org/tranches/home/
Then a simple 'grep' for the molecular formula inside the InChI strings
generated should yield the SMILES.
-Brian
On Sat, Aug 11, 2018 at 2:32 AM, Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> Hello Ali,
>
>
> C16H14O10 is a molecular formula that only count atoms of a molecule that
> it is the same for millions of molecules.
>
>
> So there is no way to convert it to a given smiles.
>
>
> You need to know what is your molecule (from a sdf,a molfile, etc...) to
> obtain a smile representation.
>
>
> *Dr. Guillaume GODIN*
> Principal Scientist
>
> ------------------------------
> *De :* Ali Eftekhari <a.b.eftekh...@gmail.com>
> *Envoyé :* samedi 11 août 2018 07:57
> *À :* rdkit-discuss@lists.sourceforge.net
> *Objet :* [Rdkit-discuss] Chemical Formula to SMILES
>
> Hello,
>
> I am new to rdkit and for the start I want to conver the chemical formula
> to SMILES; for example I have 'C16H14O10', how can I get its SMILES?
>
> Thanks
> Ali
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