Comments (3)
Thanks! I was actually aware of the first but not the second. At the moment my personal efforts are focused on bulk systems, so the molecular side is more in the "nice to have" category, but these are definitely both great to keep in mind if/when focus shifts/expands!
(and we did chat, I think via email a couple months ago)
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There's also OpenSMILES.jl, but possibly subsumed by molecular graphs.
from chemistryfeaturization.jl.
Yes, it's effectively subsumed. https://github.com/caseykneale/OpenSMILES.jl#notice
(It's author and I have talked extensively.)
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Related Issues (20)
- #92 might not be a sustainable fix HOT 1
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