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caseykneale / OpenSMILES.jl

OpenSMILES parser in Julia
MIT License
26 stars 4 forks source link

Molecular Similarity #21

Open Leticia-maria opened 2 years ago

Leticia-maria commented 2 years ago

Maybe, we can implement molecular similarity stuff, such like Tanimoto index

caseykneale commented 2 years ago

That one looks pretty easy to implement :). We could add it to this package short-term. If we can gather a few of these metrics it might be good to make a small package where others can contribute more too. Sort of as a companion, but abiding by the confederated design julia package developers like to follow. Do you wanna take a try at this?

Leticia-maria commented 2 years ago

That one looks pretty easy to implement :). We could add it to this package short-term. If we can gather a few of these metrics it might be good to make a small package where others can contribute more too. Sort of as a companion, but abiding by the confederated design julia package developers like to follow. Do you wanna take a try at this?

Yes, absolutely, I will do it 🤗🤗 I was just waiting for your endorsement.

timholy commented 2 years ago

I still wonder why we don't all standardize on MolecularGraph? What's the advantage in having two packages that can't talk to one other implementing different functionality?