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 list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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