Hi Guillaume, you have a trivalent oxygen here in your heterocycle "O2O"
Best,
Alexis
On 16 April 2018 at 16:29, Guillaume GODIN <guillaume.go...@firmenich.com>
wrote:
> Dear Andrew,
>
> Thank you!
>
> And for this one C[C@@]12CC[C@@](C)(CC1)O2O any idea
>
> Cause your tool failed too.
>
> BR,
>
> Guillaume
>
> Le 16.04.18 16:22, « Andrew Dalke » <da...@dalkescientific.com> a écrit :
>
> If you try this out with my smiview package, available from
> https://bitbucket.org/dalke/smiview/downloads/ , it reports:
>
>
> % smiview 'C\(C(C)C)=N/O'
> Cannot parse --smiles: Unexpected term
> C\(C(C)C)=N/O
> ^ Tokenizing stopped here
> A bond must be followed by an atom, closure.
>
> That is, the bond symbol '\' may not be followed by a branch. (And I
> should improve that error message so it's more explicit.)
>
> I think you are looking for the SMILES "C(\C(C)C)=N/O".
>
> Andrew
> da...@dalkescientific.com
>
>
>
>
>
> > On Apr 16, 2018, at 16:15, Guillaume GODIN <
> guillaume.go...@firmenich.com> wrote:
> >
> > Dear All,
> >
> > Anyone know why this smile is not parse correctly ?
> >
> > C\(C(C)C)=N/O
> >
> > Best regards,
> >
> > Guillaume
> > ************************************************************
> ***********************
> > DISCLAIMER
> > This email and any files transmitted with it, including replies and
> forwarded copies (which may contain alterations) subsequently transmitted
> from Firmenich, are confidential and solely for the use of the intended
> recipient. The contents do not represent the opinion of Firmenich except to
> the extent that it relates to their official business.
> > ************************************************************
> ***********************
> > ------------------------------------------------------------
> ------------------
> > Check out the vibrant tech community on one of the world's most
> > engaging tech sites, Slashdot.org! http://sdm.link/slashdot______
> _________________________________________
> > Rdkit-discuss mailing list
> > Rdkit-discuss@lists.sourceforge.net
> > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
>
>
>
> ************************************************************
> ***********************
> DISCLAIMER
> This email and any files transmitted with it, including replies and
> forwarded copies (which may contain alterations) subsequently transmitted
> from Firmenich, are confidential and solely for the use of the intended
> recipient. The contents do not represent the opinion of Firmenich except to
> the extent that it relates to their official business.
> ************************************************************
> ***********************
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
