biocore / q2-qemistree

Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
BSD 2-Clause "Simplified" License
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Tree generation on molecular formulas alone #137

Open mortonjt opened 3 years ago

mortonjt commented 3 years ago

It would be super useful if trees could be generated from the molecular formulas alone. The simplest approach would be to use Tanimoto similarity, but there are many varieties of molecular distance that also could be used.