Re: [Rdkit-discuss] Fingerprint collision and machine learning

[Pavel <pav...@uk...>]

Hi Michal,

   I think if you can provide several examples of structures having 
identical bitstrings this will help a lot to better understand the issue.

Pavel.

On 10/10/18 14:15, Michal Krompiec wrote:
> Hi Thomas,
> Radius 2, 2048 bits, 5200 data points.
>
> On Wed, 10 Oct 2018 at 13:13, Thomas Evangelidis <te...@gm... 
> <mailto:te...@gm...>> wrote:
>
>     What's your bitvector length and radius? How many training samples
>     do you have?
>
>     On Wed, 10 Oct 2018 at 13:51, Michal Krompiec
>     <mic...@gm... <mailto:mic...@gm...>> wrote:
>
>         Hi all,
>         I have a slightly off-topic question. I'm trying to train a
>         neural network on a dataset of small molecules and their
>         melting points. I did get a not-so-bad accuracy with Morgan
>         fingerprints, but I've realised that regardless of FP radius
>         and bitvector length, several dozen molecules have the same
>         fingerprints but wildly different melting points. I am pretty
>         sure this is a "solved problem" so I don't want to reinvent
>         the wheel. What is the recommended/usual way of dealing with this?
>         Thanks,
>         Michal
>
>
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>     Dr Thomas Evangelidis
>
>     Research Scientist
>
>     IOCB - Institute of Organic Chemistry and Biochemistry of the
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-- 
Dr. Pavel Polishchuk
senior researcher
Institute of Molecular and Translational Medicine
Faculty of Medicine and Dentistry
Palacky University
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