CircularFingerprinter.getBitFingerprint().asBitString().toString(); or
Integer.toString(CircularFingerprinter.getFP()) Did not test this. Kind regards, Chris — Prof. Dr. Christoph Steinbeck Analytical Chemistry - Cheminformatics and Chemometrics Friedrich-Schiller-University Jena, Germany Phone Secretariat: +49-3641-948171 http://orcid.org/0000-0001-6966-0814 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. > On 21 Jul 02017, at 13:09, Staffan Arvidsson <[email protected]> > wrote: > > OK thanks! Although this produces bit-fingerprints and not any > String-representation of the signatures if I'm reading this correctly? > Currently all our code requires the Signatures to be Strings. Would require a > large rewrite to get this to work for us. Because the javadoc says that > method getRawFingerprint is not correct so I should not use it? (Even though > this would be something more like what we want) > > Best, > Staffan > > 2017-07-21 11:59 GMT+02:00 John Mayfield <[email protected]>: > Yes, > > Use the CircularFingerprinter, it encodes stereochemistry, the relevant > method is CircularFingerprinter.getFP() which will give you the atoms > involved and the hashed value. IIRC the first atom in the list is the 'root'. > > John > > On 21 July 2017 at 09:39, Staffan Arvidsson <[email protected]> > wrote: > Hi all, > > I wonder if there is any way of producing atom signatures with > stereoinformation? Currently we're using > > String signature = new AtomSignature(atom, height, > molecule).toCanonicalString(); > > to produce the signatures. > > > Best, > Staffan > > ------------------------------------------------------------------------------ > 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 > > > > ------------------------------------------------------------------------------ > 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 ------------------------------------------------------------------------------ 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
