> On Jun 17, 2018, at 21:04, Raghuram Srinivas <raghuram.srini...@gmail.com> > wrote: > Is there a way to convert a bit string of 2048 bits back to the SMILES / > BitVector representation of the molecule? Any help /pointers in this > direction will be much appreciated .
That topic came up on this list in April of this year in a thread titled "Any known papers on reverse engineering fingerprints into structures?" I posted a rough draft of reversing a 2048-bit path fingerprint, in https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg07861.html . Others gave additional references. Cheers, Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
