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?

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 

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,


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