Re: [Rdkit-discuss] RDkit Ruby binding /gem

Thank Greg, Good point. Regards, On Thu, Jun 30, 2016 at 11:58 AM, Greg Landrum wrote: > > > On Thu, Jun 30, 2016 at 7:19 PM, Yannick .Djoumbou > wrote: > >> >> Thanks for the suggestion. I will try that. >> I really think a native ruby gem would be real

Re: [Rdkit-discuss] RDkit Ruby binding /gem

gt; > I'm happy to answer any further questions if you are interested. > > Kind regards, > > Michał Nowotka > > On Wed, Jun 29, 2016 at 9:31 AM, Yannick .Djoumbou > wrote: > > Hi all, > > > > I would like to use R

[Rdkit-discuss] RDkit Ruby binding /gem

Hi all, I would like to use RDKit from a Ruby API.Is anyone aware of a well maintained rdkit gem for ruby? Regards, -- Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San Francisco, CA to explore cutti

Re: [Rdkit-discuss] Fwd: Returning fragments of a compound as SMARTS patterns - Finding fragments/patlerns distinguishing two sets of compounds

t necessary as you probably want to make a > canonical smiles for comparison purposes. > > ---- > Brian Kelley > > On Jun 3, 2016, at 2:37 PM, Yannick .Djoumbou > wrote: > > Hi all, > > Recently started using RDKit and I am quite happy with all the functions > it provi

[Rdkit-discuss] Fwd: Returning fragments of a compound as SMARTS patterns - Finding fragments/patlerns distinguishing two sets of compounds

Hi all, Recently started using RDKit and I am quite happy with all the functions it provides. Thanks for contributing to the development of such a great tool. I have two distinct sets of compounds, one active and another is inactive, and I am trying to get a list of fragments (branched, unbranch