fix

taxonomicallyinformedannotation · Feb 25, 2025 · 54eea8a · 54eea8a
1 parent 238c26c
commit 54eea8a
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Showing 2 changed files with 7 additions and 1 deletion.
diff --git a/R/prepare_libraries_spectra.R b/R/prepare_libraries_spectra.R
@@ -175,6 +175,12 @@ prepare_libraries_spectra <-
             structure_exact_mass = exactmass,
             structure_xlogp = xlogp
           ) |>
+          # Because some slight discrepancies appear in some DBs
+          tidytable::distinct(structure_inchikey,
+            structure_smiles,
+            structure_smiles_no_stereo,
+            .keep_all = TRUE
+          ) |>
           tidytable::mutate(
             structure_inchikey_no_stereo = structure_inchikey |>
               gsub(pattern = "-.*", replacement = ""),

diff --git a/codemeta.json b/codemeta.json
@@ -617,7 +617,7 @@
     "SystemRequirements": null
   },
   "keywords": ["metaboliteannotation", "chemotaxonomy", "scoringsystem", "naturalproducts", "computationalmetabolomics", "taxonomicdistance", "specializedmetabolome"],
-  "fileSize": "2373.287KB",
+  "fileSize": "2374.824KB",
   "citation": [
     {
       "@type": "SoftwareSourceCode",