Hi Brian,
in general, it might be difficult to come up with a deterministic algorithm
that generates exactly one structure for a given fingerprint due to many
ambiguities in the process. If you are happy with a more "fuzzy"
(approximate / probabilistic) approach, you might want to take a look at
https://pubs.acs.org/doi/abs/10.1021/ci600383v
https://link.springer.com/article/10.1007/s10822-005-9020-4
Given this task, I would probably start with a large database of known
compounds (PubChem, UniChem, GDB17), calculate fingerprints and then do a
similarity search with my query fingerprint.
Hope this helps,
Nils
On Fri, Apr 20, 2018 at 3:13 PM, Brian Cole <col...@gmail.com> wrote:
> Hi Chem-informaticians:
>
> I know it has been talked about in the community that fingerprints are not
> a way to obfuscate molecules for security, but I don't recall a paper
> actually demonstrating actual reverse engineering a fingerprint into a
> chemical structure. Does anyone know if such a paper exists?
>
> Code using RDKit to demonstrate the functionality would be an obvious
> bonus as well. :-)
>
> Thanks,
> Brian
>
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