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 <axelp...@gmx.de> 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 > > > _______________________________________________ > Rdkit-discuss mailing > listRdkit-discuss@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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