Hi Ganesh, I guess the synthesis of a fragment can be quite different from the synthesis of a whole molecule containing that fragment, so I don't know if it is a valid assumtion that the SA scores of the fragments have to add up to the SA score of the whiole molecule.
Kind regards, Axel On 01.04.20 12:34, Ganesh Shahane wrote:
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 <[email protected] <mailto:[email protected]>> 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 list [email protected] <mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss_______________________________________________ Rdkit-discuss mailing list [email protected] <mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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