Re: [Rdkit-discuss] issue during parsing a smile

smiview is just so cool. Thanks (again) Andrew! On Mon, Apr 16, 2018 at 4:22 PM, Andrew Dalke wrote: > 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' >

Re: [Rdkit-discuss] issue during parsing a smile

Hi Guillaume, you have a trivalent oxygen here in your heterocycle "O2O" Best, Alexis On 16 April 2018 at 16:29, Guillaume GODIN wrote: > Dear Andrew, > > Thank you! > > And for this one C[C@@]12CC[C@@](C)(CC1)O2O any idea > > Cause your tool failed too. > >

Re: [Rdkit-discuss] issue during parsing a smile

On Apr 16, 2018, at 16:29, Guillaume GODIN wrote: > And for this one C[C@@]12CC[C@@](C)(CC1)O2O any idea > > Cause your tool failed too. It's true that smiview failed, in the sense that it shouldn't have tried to do further analysis with a molecule that RDKit

Re: [Rdkit-discuss] issue during parsing a smile

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 » a écrit : If you try this out with my smiview package, available from

Re: [Rdkit-discuss] issue during parsing a smile

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

[Rdkit-discuss] issue during parsing a smile

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