Merge pull request #11 from compomics/fix-nocal

rodvrees · web-flow · commit 6fc6c0d945d8 · 2025-05-05T10:07:29.000+02:00
Fix running with no calibration
diff --git a/im2deep/__init__.py b/im2deep/__init__.py
@@ -1,3 +1,3 @@
 """IM2Deep: Deep learning framework for peptide collisional cross section prediction."""
 
-__version__ = "1.0.2"
+__version__ = "1.0.3"
diff --git a/im2deep/__main__.py b/im2deep/__main__.py
@@ -217,6 +217,7 @@ def main(
             "No calibration file found. Proceeding without calibration. Calibration is HIGHLY recommended for accurate CCS prediction."
         )
         psm_list_cal_df = None
+        df_cal = None
 
     if not output_file:
         output_file = Path(psm_file).parent / (Path(psm_file).stem + "_IM2Deep-predictions.csv")

Original file line number	Diff line number	Diff line change
`@@ -1,3 +1,3 @@`
`1`	`1`	`"""IM2Deep: Deep learning framework for peptide collisional cross section prediction."""`
`2`	`2`
`3`		`-__version__ = "1.0.2"`
	`3`	`+__version__ = "1.0.3"`
Original file line number	Diff line number	Diff line change
`@@ -217,6 +217,7 @@ def main(`
`217`	`217`	`"No calibration file found. Proceeding without calibration. Calibration is HIGHLY recommended for accurate CCS prediction."`
`218`	`218`	`)`
`219`	`219`	`psm_list_cal_df = None`
	`220`	`+ df_cal = None`
`220`	`221`
`221`	`222`	`if not output_file:`
`222`	`223`	`output_file = Path(psm_file).parent / (Path(psm_file).stem + "_IM2Deep-predictions.csv")`