Hi all, per an itch caused by this Blue Obelisk eXchange question:
http://blueobelisk.shapado.com/questions/how-can-i-store-cdk-fingerprints-in-a-file on FPS support, I have written a writer (no reader yet): https://github.com/egonw/cdk/commit/baf2a383ba07002f97029ff12a2090feca2c2655 I most welcome feedback. I hope it can go into the CDK 1.4.x branch. The patch includes some tests from the FPS website: http://code.google.com/p/chem-fingerprints/wiki/BitCheck And it seems to work well... But, I am not entirely sure at this moment if the header is fully conform the standard... Example output: #FPS1 #num_bits=1024 #software=CDK/1.4.4.git #type=Fingerprinter #date=2011-10-23T06:03:00 0000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 1 One thing it does not do yet, is pass along fingerprint parameters, if any, such as the path length in the above example... Also, it serializes BitSet's, which do not have a source field (neither does the original IMolecule), and neither do I currently use the CDKConstants.TITLE as identifier, but just numbers, like the '1' above. This is because that identifier field has a rather strict syntax, while the .TITLE can be any arbitrary String... Comments, please! Grtz, Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) 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 ------------------------------------------------------------------------------ The demand for IT networking professionals continues to grow, and the demand for specialized networking skills is growing even more rapidly. Take a complimentary Learning@Cisco Self-Assessment and learn about Cisco certifications, training, and career opportunities. http://p.sf.net/sfu/cisco-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
