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 <axelp...@gmx.de
<mailto: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
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