check both `Smiles` and `Compound_Name` for ms2 match

biocore / q2-qemistree

Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".

BSD 2-Clause "Simplified" License

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check both `Smiles` and `Compound_Name` for ms2 match #97

Closed anupriyatripathi closed 4 years ago

anupriyatripathi commented 4 years ago

A feature could have an annotation_type = MS2 if it has a structural match (Smiles) or matches a compound name in the database (Compound_Name). this will impact visualization of the clade on the tree (solid or dashed lines). Currently, a feature is called an MS2 match only when it has an Ms2 smile annotation.