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From: gilleain t. <gil...@gm...> - 2013-03-14 18:17:10
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Hi Patrik, John, etc Those lines in the fingerprinter would be one way of doing things, agreed. >From a quick look at Patrik's code, it seems to be doing something fairly similar. Also I can't spot any obvious problems - but I will need to take a more detailed look, probably over the weekend. I suspect, however, that it is our old nemesis aromaticity. The molecule has a benzene ring, so maybe different numbering give different results in the aromatic detection. Of course, it could still be the signature code at fault, I will check. gilleain On Thursday, March 14, 2013, John May wrote: > Hi Patrik, > > This *might* help, > https://github.com/egonw/cdk/blob/master/src/main/org/openscience/cdk/fingerprint/SignatureFingerprinter.java#L73-L80 > > I can have a look for if you like, have you got the code? > > J > > On 14 Mar 2013, at 12:49, Patrik Rydberg <pr...@su...<javascript:_e({}, 'cvml', 'pr...@su...');>> > wrote: > > Hi CDK users,**** > > Is there anyone who has a working code that creates atomic signatures of > varying height for a molecule?**** > > I have made my own code, but for some strange reason it can on occasion > generate slightly different signatures for the same molecular structure > (same molecule, but two different mol files with different atom ordering). > **** > I’m quite confused in how this can happen and wondering if the error is in > my code or in the signature class.**** > > If anyone would be willing to help me find the error I would be very > grateful.**** > > Best regards,**** > Patrik Rydberg**** > > > -------------------------------------------------------------------------- > **** > Patrik Rydberg, Associate Professor, Ph.D.**** > > Biostructural Research Group**** > Department of Drug Design and Pharmacology**** > Faculty of Health and Medical Sciences**** > University of Copenhagen**** > DK-2100 Copenhagen**** > > http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/**** > > > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > > http://p.sf.net/sfu/appdyn_d2d_mar_______________________________________________ > Cdk-user mailing list > Cdk...@li... <javascript:_e({}, 'cvml', > 'Cdk...@li...');> > https://lists.sourceforge.net/lists/listinfo/cdk-user > > > |