q2-qemistree
q2-qemistree copied to clipboard
biocore
Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
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...
This is to avoid using to_dataframe() which can get expensive for large tables
..to enable exploration with other GNPS tools For example, we can label tips with `1_flavonoids` etc.
This functionality will allow users to look at smiles of features as they hover over qemistree clades Based on this notebook: https://itol.embl.de/help.cgi#popup
..to compare classyfire output for features with both ms2 and csi smiles
We can use something like maximum common substructure or tanimoto tree as solutions. This could also enable making trees for GCMS data
`prune-hierarchy` could take sample metadata and feature data as inputs and prune trees based on the prevalence of features in the various categories of a metadata column. Alternatively, pruning could...
This will help with the annotation of features by chemical classes. Although, how to use these results is still being explored.
Aggregate tips to higher-level chemical classifications. This will help provide annotations to unknown molecule tips