From: John M <joh...@gm...> - 2015-05-25 21:21:27
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Egon, Correct me if I'm wrong but that InChIReader doesn't look like it is parsing hydrogen/stereo layers right? In-fact there looks to be a lot wrong... tokenzing the input (the bad way) and then sub-stringing the strings and then parsing them bit-by-bit. Not sure on the history of this but surely it should just call the InChIToStructure... could even handle the AuxInfo which looks to be hinted at but not implemented. John Regards, John W May joh...@gm... On 25 May 2015 at 22:13, John M <joh...@gm...> wrote: > > John, you mentioned trouble with making pull requests... well, it > > seems I cannot make a pull request against cdk/cdk either :( > > Yep - this was due to detaching cdk/cdk from egonw/cdk. Annoying side > effect but needed to be done. Re-checking out or forking from cdk/cdk > resolves the issue. > > J > > Regards, > John W May > joh...@gm... > > On 25 May 2015 at 12:05, John K Sterling <jo...@jo...> wrote: > >> Thanks, Gentlemen - >> >> 1) Egon: That patch looks to work around this issue for those who wish >> to use the Reader, Thanks! >> 2) John: I swapped out the InChiToStructure tool and it passes my test >> suite - not sure why I was using the Reader in the first place. Thanks! >> >> John >> >> On Mon, May 25, 2015 at 5:56 AM, Egon Willighagen < >> ego...@gm...> wrote: >> >>> On Mon, May 25, 2015 at 11:29 AM, Egon Willighagen >>> <ego...@gm...> wrote: >>> > John, I was just trying to have a look at it... I think it's a very >>> > realistic use case... >>> >>> Interesting corner... the code is actually for a beta release of the >>> InChI, and note the name :) It's still from the time the N in INChI >>> stood for NIST :) >>> >>> Here's a patch (but it needs some more love...): >>> >>> https://github.com/egonw/cdk/compare/fixes/inchi >>> >>> John, you mentioned trouble with making pull requests... well, it >>> seems I cannot make a pull request against cdk/cdk either :( >>> >>> Egon >>> >>> -- >>> E.L. Willighagen >>> Department of Bioinformatics - BiGCaT >>> Maastricht University (http://www.bigcat.unimaas.nl/) >>> Homepage: http://egonw.github.com/ >>> LinkedIn: http://se.linkedin.com/in/egonw >>> Blog: http://chem-bla-ics.blogspot.com/ >>> PubList: http://www.citeulike.org/user/egonw/tag/papers >>> ORCID: 0000-0001-7542-0286 >>> ImpactStory: https://impactstory.org/EgonWillighagen >>> >>> >>> ------------------------------------------------------------------------------ >>> One dashboard for servers and applications across Physical-Virtual-Cloud >>> Widest out-of-the-box monitoring support with 50+ applications >>> Performance metrics, stats and reports that give you Actionable Insights >>> Deep dive visibility with transaction tracing using APM Insight. >>> http://ad.doubleclick.net/ddm/clk/290420510;117567292;y >>> _______________________________________________ >>> Cdk-devel mailing list >>> Cdk...@li... >>> https://lists.sourceforge.net/lists/listinfo/cdk-devel >>> >> >> >> >> ------------------------------------------------------------------------------ >> One dashboard for servers and applications across Physical-Virtual-Cloud >> Widest out-of-the-box monitoring support with 50+ applications >> Performance metrics, stats and reports that give you Actionable Insights >> Deep dive visibility with transaction tracing using APM Insight. >> http://ad.doubleclick.net/ddm/clk/290420510;117567292;y >> _______________________________________________ >> Cdk-devel mailing list >> Cdk...@li... >> https://lists.sourceforge.net/lists/listinfo/cdk-devel >> >> > |