diff --git a/NEWS.md b/NEWS.md index 6a499d260..8a390c79d 100644 --- a/NEWS.md +++ b/NEWS.md @@ -9,6 +9,7 @@ * HMDB structures support * Optimize grep/gsub by adding `perl=TRUE` or `fixed=TRUE` * Update to Massbank version `2023.11` +* Update SIRIUS preparation (#74, #115) # timaR 2.9.0 diff --git a/codemeta.json b/codemeta.json index e91bd8458..65d9fbebb 100644 --- a/codemeta.json +++ b/codemeta.json @@ -513,7 +513,7 @@ "SystemRequirements": null }, "keywords": ["metaboliteannotation", "chemotaxonomy", "scoringsystem", "naturalproducts", "computationalmetabolomics", "taxonomicdistance", "specializedmetabolome"], - "fileSize": "2851.826KB", + "fileSize": "2850.035KB", "citation": [ { "@type": "ScholarlyArticle", diff --git a/inst/WORDLIST b/inst/WORDLIST index a26f518ee..db3549b1c 100644 --- a/inst/WORDLIST +++ b/inst/WORDLIST @@ -63,6 +63,7 @@ fbmn github gnps gsub +gui https ilico inbo diff --git a/vignettes/II-preparing.Rmd b/vignettes/II-preparing.Rmd index 4bf9ca1d5..ca5410189 100644 --- a/vignettes/II-preparing.Rmd +++ b/vignettes/II-preparing.Rmd @@ -134,7 +134,8 @@ W ``` These parameters were not optimized and were only used to give an example output. -You can get the example running: +If you are using the cli, do not forget the `W` to generate the summaries, or if you use the gui, generate them by clicking the corresponding icon. +You can get an example running: ```{r get-sirius, results="hide", message=FALSE, warning=FALSE} source(file = "inst/scripts/get_example_sirius.R")