[Rdkit-discuss] RDKit and Mathematica
Open-Source Cheminformatics and Machine Learning
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From: Jason B. <jas...@gm...> - 2018-01-13 03:06:35
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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 |