From b99b5fe674c6456515c9eb45e347450e2d0645fd Mon Sep 17 00:00:00 2001 From: axelwalter Date: Tue, 3 Dec 2024 15:02:12 +0100 Subject: [PATCH] Update MS2Query FeatureMatrix annotation Add two important MS2Query columns: - model prediction score - precursor mz difference --- workflow/scripts/ms2query_annotation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/workflow/scripts/ms2query_annotation.py b/workflow/scripts/ms2query_annotation.py index ac73f31..41e3caf 100644 --- a/workflow/scripts/ms2query_annotation.py +++ b/workflow/scripts/ms2query_annotation.py @@ -10,7 +10,7 @@ def ms2query_annotations(requant, annotated, ms2query_csv): df_ms2query["feature_id"] = df_ms2query["feature_id"].apply(lambda x: int(x[2:])) df_ms2query = df_ms2query.set_index("feature_id") - ms2query_columns = ["inchikey", "analog_compound_name", "smiles", "cf_kingdom", "cf_superclass", "cf_class", "cf_subclass", "cf_direct_parent", "npc_class_results", "npc_superclass_results", "npc_pathway_results"] + ms2query_columns = ["ms2query_model_prediction", "precursor_mz_difference", "inchikey", "analog_compound_name", "smiles", "cf_kingdom", "cf_superclass", "cf_class", "cf_subclass", "cf_direct_parent", "npc_class_results", "npc_superclass_results", "npc_pathway_results"] for i in df.index: if i in df_ms2query.index: