I forgot to say that I use idk 1.5.3 and the substance which is used in the code is parsed from the same smiles as the one which is printed in the svg file.
> On 26. Apr 2017, at 14:49, Nikolas Glaser <[email protected]> wrote: > > Hello everyone, > > I have a part in my code where I want to get all connected atoms of one > given. > Now the result of AtomNumbers of the connected atoms does not make sense in > comparison with the atom numbers of my printed substance. > > You can see the code, result and substance in the attached files. > > Is there a difference between the AtomNumber in the program to the Number in > the printed image? In the program there exists Atomnumber 0 but not in image > so do I have to add 1 to every Atomnumber to compare correctly? > > If there is the difference the result does not make sense either, cause the > „connected atoms“ of AtomNumber 39 should be in the image number 40 and 37 > also if I make -1 to every atom number the only connected atoms should be > only two not three. > > > Thanks for your reply. > > Cheers > Niko > > <Screen Shot 2017-04-26 at 14.41.48.png> > <Screen Shot 2017-04-26 at 14.43.04.png><mol_chembl501674_smiles.svg> ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
