Improve error on edge case

Alirezak2n · Alirezak2n · commit 5e8be86d43b9 · 2025-07-22T11:50:04.000+02:00
Raise an error when there is no tr column.
diff --git a/ideeplc/data_initialize.py b/ideeplc/data_initialize.py
@@ -53,6 +53,9 @@ def data_initialize(
             "CSV file must contain a 'modifications' column with peptide modifications."
         )
         raise ValueError("Missing 'modifications' column in the CSV file.")
+    if 'tr' not in df.columns:
+        LOGGER.error("CSV file must contain a 'tr' column with retention times.")
+        raise ValueError("Missing 'tr' column in the CSV file.")
 
     reformed_peptides = [
         reform_seq(seq, mod) for seq, mod in zip(df["seq"], df["modifications"])

Original file line number	Diff line number	Diff line change
`@@ -53,6 +53,9 @@ def data_initialize(`
`53`	`53`	`"CSV file must contain a 'modifications' column with peptide modifications."`
`54`	`54`	`)`
`55`	`55`	`raise ValueError("Missing 'modifications' column in the CSV file.")`
	`56`	`+ if 'tr' not in df.columns:`
	`57`	`+ LOGGER.error("CSV file must contain a 'tr' column with retention times.")`
	`58`	`+ raise ValueError("Missing 'tr' column in the CSV file.")`
`56`	`59`
`57`	`60`	`reformed_peptides = [`
`58`	`61`	`reform_seq(seq, mod) for seq, mod in zip(df["seq"], df["modifications"])`