diff --git a/R/prepare_libraries_spectra.R b/R/prepare_libraries_spectra.R index 61b6701e..9a175f4e 100644 --- a/R/prepare_libraries_spectra.R +++ b/R/prepare_libraries_spectra.R @@ -161,6 +161,24 @@ prepare_libraries_spectra <- } ) rm(spectra_extracted) + + log_debug("Extracting structures for the SOP library.") + sop <- bind_rows( + spectra_harmonized_pos |> + bind_rows(), + spectra_harmonized_neg |> + bind_rows() + ) |> + distinct( + structure_inchikey = inchikey, + structure_smiles = smiles, + structure_smiles_no_stereo = smiles_no_stereo + ) |> + mutate( + structure_inchikey_no_stereo = structure_inchikey |> + gsub(pattern = "-.*", replacement = ""), + organism_name = NA_character_ + ) } else { log_debug("Your input file does not exist, returning empty lib instead.") spectra_harmonized_pos <- list( @@ -191,22 +209,14 @@ prepare_libraries_spectra <- ) ) spectra_harmonized_neg <- spectra_harmonized_pos - } - log_debug("Extracting structures for the SOP library.") - sop <- bind_rows( - spectra_harmonized_pos |> - bind_rows(), - spectra_harmonized_neg |> bind_rows() - ) |> - distinct( - structure_inchikey = inchikey, - structure_smiles = smiles, - structure_smiles_no_stereo = smiles_no_stereo - ) |> - mutate( - structure_inchikey_no_stereo = stri_sub(str = structure_inchikey, from = 1, to = 14), - organism_name = NA_character_ + sop <- tidytable( + "structure_inchikey" = NA_character_, + "structure_smiles" = NA_character_, + "structure_smiles_no_stereo" = NA_character_, + "structure_inchikey_no_stereo" = NA_character_, + "organism_name" = NA_character_ ) + } log_debug("Exporting") export_output(sop, file = output_sop) mapply( diff --git a/codemeta.json b/codemeta.json index 10900c1a..9900e167 100644 --- a/codemeta.json +++ b/codemeta.json @@ -644,7 +644,7 @@ "SystemRequirements": null }, "keywords": ["metaboliteannotation", "chemotaxonomy", "scoringsystem", "naturalproducts", "computationalmetabolomics", "taxonomicdistance", "specializedmetabolome"], - "fileSize": "3192.028KB", + "fileSize": "3192.363KB", "citation": [ { "@type": "ScholarlyArticle",