[Rdkit-discuss] RDKit and Mathematica

[Jason B. <jas...@gm...>]

To the developers of RDKit - this is a great package you've made and the
level of support and responsiveness to bugs is fantastic.

I've been working on adding chemistry functionality to Mathematica, and the
RDKit is fundamental to this functionality.  I'm writing here to see if
there are any RDKit users who also use Mathematica, and if so, what kind of
functionality you think is most important to include.

This won't be like the python or java wrappers, but rather we are trying to
design a Molecule object that is fully integrated with the rest of the
Wolfram Language but uses an RDKit::ROMol as the underlying structure.  As
we find bugs, we will report them, and when we implement functionality that
that isn't available in the RDKit, I'm hoping to add back to the community
here.

Best wishes,

Jason Biggs

PS - I find it to be surreal, but my boss has taken to live-streaming our
design meetings regarding the chemistry functionality, so if anyone is
interested to watch they are here:
https://www.twitch.tv/stephen_wolfram/videos/all