Re: [Rdkit-discuss] Synthetic Accessibility (SA) score

[Ganesh S. <gan...@gm...>]

Hi Axel,

Thank you for your response.

Yes, I tried to implement the aforementioned script. It works very well on
whole molecules.

However, I am trying to implement the script on fragments. For example, if
I have fragments: A, B and C that makes up a whole molecule "ABC", then the
sum of SA scores of the fragments should be equal to SA score of the whole
molecule.

Right now, the summation doesn't add up.

I was wondering if there is a correction that needs to be made to the sum
of SA scores such that it is equal to the SA score of the whole molecule.

--
Best,
Ganesh


On Mon, Mar 30, 2020 at 4:30 PM Axel Pahl <axe...@gm...> wrote:

> Hi Ganesh,
>
> are you aware that the SA Score IS implemented in RDKit:
>
> https://github.com/rdkit/rdkit/tree/master/Contrib/SA_Score
>
> Kind regards,
> Axel
>
>
>
> On 30.03.20 16:55, Ganesh Shahane wrote:
>
> Dear RDKitters,
>
> I am trying a to find a way to implement the SA score as a sum of
> fragments contributions from this paper:
>
> Ertl, Peter, and Ansgar Schuffenhauer. 2009. “Estimation of Synthetic
> Accessibility Score of Drug-like Molecules Based on Molecular Complexity
> and Fragment Contributions.” *Journal of Cheminformatics* 1 (1): 8.
>
> For example, if I have three different fragments: A, B and C and their
> respective SA scores, then the SA score of molecule "A+B+C" should be the
> sum of all three fragment SA scores.
>
> In practice though, the fragment SA scores do not add up.
>
> I was wondering if anyone across the cheminformatics community has
> successfully implemented this or a similar strategy?
>
> --
> Best,
> Ganesh
>
>
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