From: Egon W. <ego...@gm...> - 2012-08-27 19:50:40
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On Mon, Aug 27, 2012 at 7:12 PM, lochana menikarachchi <loc...@ya...> wrote: > Is it possible to create a custom fingerprint using CDK? Yes. An example is actually given in my book... Two options: 1. implement the IFingerprinter interface 2. use a list of predefined substructures... Which of the two would be more appropriate for you situation? Egon -- Dr E.L. Willighagen Postdoctoral Researcher 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 |