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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