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UPDATE

The question was asked when version 12.0 was the current version. But version 12.1 of Mathematica includes the synthetic accessibility score!

MoleculeValue[mol, "SyntheticAccessibilityScore"]

A big thank you to @Jason B. for such prompt work.

I have been trying to calculate the synthetic accessibility score of a molecule. But I don't know which property from the extensive list returned by MoleculeValue["Properties"] corresponds to the SAS value.

I know that there is a function in rdkit called sascorer which computes the SAS of a molecule. And if, as this announcement by Jason suggests, the chemistry-related computations are backed by rdkit, I imagine that one of the MoleculeValues is what I am looking for. So, my questions are:

  1. Which argument (or parameter) of MoleculeValue returns the synthetic accessibility score of a molecule?
  2. Are all (or most) of the chemical properties available through rdkit available in Mathematica by now?

Thanks in advance.

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MoleculeValue["Properties"] lists the available molecule properties, grouped by property type, in an association. MoleculeValue["AllProperties"] gives a flat list of the availaple properties.

The synthetic accessibility score is not available right now. The best way to request new molecule properties or new features for chemistry in Mathematica is to use the Help->Give Feedback.

This property in particular looks very interesting, I will look at the original publication and make the SAS available in a future version of the Wolfram Language.

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  • $\begingroup$ And when I direct you to the help menu, I really do want user feedback in order to help prioritize the features we want to add. $\endgroup$
    – Jason B.
    Commented Feb 12, 2020 at 3:35
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    $\begingroup$ Thank you for the response. As per your instruction, I have submitted my request for the inclusion of SAS through Help -> Give Feedback. $\endgroup$
    – Shredderroy
    Commented Feb 12, 2020 at 4:21
  • $\begingroup$ Is the existing API into rdkit user-extensible if we muck around in the paclet? Waiting for a new Mathematica version for something you need now is usually not workable $\endgroup$
    – b3m2a1
    Commented Feb 12, 2020 at 21:43
  • $\begingroup$ @b3m2a1, while we certainly use the rdkit for some functionality by no means do we include a full installation of it in the layout. $\endgroup$
    – Jason B.
    Commented Feb 12, 2020 at 22:10

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