From: Christophe M. <chr...@ma...> - 2013-11-11 15:44:45
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Ok thank you very much. I have to check with my wife. She is the brain, I'm the hands ;-) Thanks again. Christophe Marcourt On Mon, Nov 11, 2013 at 4:42 PM, John May <jo...@eb...> wrote: > Yes you need to process the structures separately. It’s not that there is > a good but more likely there is non-covalent bonding - you can see how > toolkits interpret - [Na+].[Cl-]<http://apps.ideaconsult.net:8080/ambit2/depict?search=%5BNa+%5D.%5BCl-%5D> > . > > There might be some code in a down stream product which lays out multiple > molecules and have CC’ed in cdk-devel list. > > J > > > On 11 Nov 2013, at 15:26, Christophe Marcourt <chr...@ma...> > wrote: > > Ok, now it seems everything is working except that sometimes I have a > CDKException due to disconnected molecule. So I'm > using ConnectivityChecker.partitionIntoMolecules() method but I have a set > of IAtomContainer. > Do I have to process all of the IAtomContainer or is there only one which > represents the good structure ? And how to get the good one ? ;-) > Thank you. > > > Christophe Marcourt > > > On Mon, Nov 11, 2013 at 3:49 PM, Christophe Marcourt < > chr...@ma...> wrote: > >> Ok, I already know this, so nothing more. >> Fair enough. >> Thank you for your time. >> >> >> Christophe Marcourt >> >> >> On Mon, Nov 11, 2013 at 3:48 PM, John May <jo...@eb...> wrote: >> >>> The JavaDoc has some… here’s how to create an IAtomContainer from an >>> InChI string. >>> >>> >>> http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/inchi/InChIToStructure.html >>> >>> and here shows generating coordinates >>> >>> >>> http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/layout/StructureDiagramGenerator.html >>> >>> Cheers, >>> J >>> >>> On 11 Nov 2013, at 14:29, Christophe Marcourt <chr...@ma...> >>> wrote: >>> >>> Thank you very much. >>> Is there a documentation which describes how to get a structure from an >>> inchi using cdk java API ? >>> >>> >>> Christophe Marcourt >>> >>> >>> On Mon, Nov 11, 2013 at 3:25 PM, John May <jo...@eb...> wrote: >>> >>>> Hi Christophe, >>>> >>>> The InChI stores coordinates in the AuxInfo and without that the IUPAC >>>> binary (called by the CDK) won’t set structure coordinates. To obtain a >>>> depiction you need to generate coordinates from scratch. The 2D coordinates >>>> are generated using the StructureDiagramGenerator<http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/layout/StructureDiagramGenerator.html> whilst >>>> 3D coordinates are generated with ModelBuilder3D<http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/modeling/builder3d/ModelBuilder3D.html>. >>>> It should be noted that neither method currently respects stereochemistry >>>> although that information is present. >>>> >>>> Thanks, >>>> John >>>> >>>> On 11 Nov 2013, at 12:59, Christophe Marcourt <chr...@ma...> >>>> wrote: >>>> >>>> Hello all, >>>> >>>> I'm using cdk-inchi packages to turn an Inchi code to a strcuture. >>>> I used the written code from the InChIToStructure javadoc. >>>> It works fine but as the javadoc said "The generated IAtomContainer >>>> will have all 2D and 3D coordinates set to 0.0" ! >>>> When I used chemspider web services, it returns with a good structure. >>>> So how can one use InChIToStructure to have the real structure ? And >>>> not only with 0 in it... >>>> Thanks. >>>> >>>> Christophe Marcourt >>>> ------------------------------------------------------------------------------ >>>> November Webinars for C, C++, Fortran Developers >>>> Accelerate application performance with scalable programming models. >>>> Explore >>>> techniques for threading, error checking, porting, and tuning. Get the >>>> most >>>> from the latest Intel processors and coprocessors. See abstracts and >>>> register >>>> >>>> http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk_______________________________________________ >>>> Cdk-user mailing list >>>> Cdk...@li... >>>> https://lists.sourceforge.net/lists/listinfo/cdk-user >>>> >>>> >>>> >>> >>> >> > > |