Hi Richard,
Have you thought about an implementation similar to the way TPSA has been
designed?
https://doi.org/10.1021/jm000942e
Best,
Grégori
> On 19 Feb 2018, at 19:36, Richard Marchese Robinson
> <r.l.marcheserobin...@leeds.ac.uk> wrote:
>
> Dear Rdkit Team,
>
> Please excuse me if I am overlooking something, but it does not seem possible
> to calculate the MOE vsa_acc descriptor using the Rdkit. Is that correct?
> [https://www.chemcomp.com/journal/descr.htm#VSA][http://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-descriptors]
>
> I did wonder whether it might be possible to implement the descriptor in
> Python using the Rdkit, but there seems to be no obvious way to do that. (I
> can see how it would be possible to use the Rdkit to identify all “pure
> hydrogen bond acceptors”, as defined in the MOE documentation, using SMARTS
> patterns, but identifying the contribution of each atom to the van der Waals
> surface area seems decidedly non-trivial, based on my reading of Labute
> [http://www.chemcomp.com/journal/vsadesc.htm].)
>
> Whilst I appreciate I may need to simply persevere, I would be grateful if
> any guidance could be provided as to how this descriptor might be calculated
> using the rdkit (e.g. is there a straightforward way of getting those van der
> Waals surface area contributions that I have embarrassingly overlooked) or
> some other Open Source tool that I may have overlooked?
>
> Otherwise, are there any plans to implement this descriptor in a forthcoming
> version of the rdkit?
>
> As ever, the efforts of the Rdkit Team in making this great resource
> available to the community are much appreciated.
>
> Best regards,
>
> Richard
>
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