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

[Axel P. <axe...@gm...>]

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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