Hello, Is there a way of sorting the atoms that are included in an IAtomContainer? Example: I read into a IAtomContainer a SD file where the first atoms are oxygens, then carbons, and then nitrogens. I would like that in the IAtomContainer the atoms are ordered C,O,N, for instance. If I would read a different SD with atoms ordered N,O,C, the resulting IAtomContainer will have again C,O,N. Is there a function in CDK that performs this?
Cheers, Julio -- Julio E. Peironcely, PhD student http://juliopeironcely.com Leiden/Amsterdam Center for Drug Research || Netherlands Metabolomics Centre peironc...@chem.leidenuniv.nl || pey...@gmail.com
------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf
_______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
