So if you are a chemist, biochemist, or someone working in those fields you may know what SMILES is. If not it’s basically a string representation for chemicals that preserves their connectivity and implied characteristics by physical laws. OpenSMILES.jl(GitHub - caseykneale/OpenSMILES.jl: OpenSMILES parser in Julia) does exactly that, it allows a user to parse SMILES strings into LightGraphs.jl graphs!
Its useful for chemical datamining, QSAR, drug discovery, chemoinformatics, visualization, scraping, AI/ML, etc. Or just for looking at somewhat pretty pictures derived entirely from strings! For example here is tryptophan(the amino acid in turkey that is fabled to make people sleepy)
SMILES representation: “C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N”
OpenSMILES.jl graph plot:
So is this package perfect? Nope. Does it handle Chirality? Not yet? Will it ever? If you contribute sure, otherwise maybe not.
Are there likely bugs/issues? Maybe. Will I ever know? If you use it and report them yes!
It’s an early release but I think it has some serious utility and is a valueable contribution to JuliaChemistry which is an in the works Domain (discussion here: Should there be a Chemistry Domain/Organization? - #18 by mfh)
Thank you!