Re: [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures?

On Apr 22, 2018, at 20:22, Nils Weskamp wrote: > Actually, I *was* also thinking about your use cases 2 and 3 since you > also need some form of hash function to map substructures to bit > numbers. This is normally a rather simple function / pseudo random > generator,

Re: [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures?

Hi Andrew, Am 22.04.2018 um 19:35 schrieb Andrew Dalke: > I think of what I did here as a bit more elegant than that. ;) I should have have looked at the code more carefully before commenting. ;) Nevertheless, you will probably still need many steps for complex structures - although not as many

Re: [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures?

On Apr 22, 2018, at 08:42, Nils Weskamp wrote: > Nice work. If brute-force approaches like this (or methods based on > genetic algorithms etc.) are the only way to reverse a fingerprint, one > could probably come up with a fingerprint that allows for pretty secure >

Re: [Rdkit-discuss] Any known papers on reverse engineering fingerprints into structures?

Am 22.04.2018 um 03:04 schrieb Andrew Dalke: > Here's an implementation of that sketch, applied to the RDKit hash > fingerprint: Nice work. If brute-force approaches like this (or methods based on genetic algorithms etc.) are the only way to reverse a fingerprint, one could probably come up with