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Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
41 stars 14 forks source link

MolecularGraph #34

Closed timholy closed 3 years ago

timholy commented 3 years ago

I came here from https://julialang.org/jsoc/gsoc/deepchem/ which looks really exciting.

Just to make sure efforts are as non-redundant as possible...I may have chatted with @rkurchin previously about this, but I can't find an issue. Since you mention SMILES and other such stuff, are you aware of:

rkurchin commented 3 years ago

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)

DhairyaLGandhi commented 3 years ago

There's also OpenSMILES.jl, but possibly subsumed by molecular graphs.

timholy commented 3 years ago

Yes, it's effectively subsumed. https://github.com/caseykneale/OpenSMILES.jl#notice

(It's author and I have talked extensively.)