Add check for conflicting chain labels

CHANGELOG.md

@@ -274,3 +274,21 @@
 ### Removed
 
 - N/A
+
+## [1.3.3] - 2024-04-24
+
+### Added
+
+- Throw an error if the same chains are present in `included` and `excluded` chain lists
+
+### Changed
+
+- N/A
+
+### Deprecated
+
+- N/A
+
+### Removed
+
+- N/A

configure_dms_viz/configure_dms_viz.py

@@ -429,6 +429,12 @@ def make_experiment_dictionary(
     if not excluded_chains.strip():
         excluded_chains = "none"
 
+    # Make sure that there is no overlap between the included and excluded chains
+    if set(included_chains.split(" ")) & set(excluded_chains.split(" ")):
+        raise ValueError(
+            "The included and excluded chains cannot have any overlap. Please remove the overlapping chains."
+        )
+
     # Check that the necessary columns are present in the mut_metric dataframe and format
     mut_metric_df = format_mutation_data(
         mut_metric_df, metric_col, condition_col, alphabet

pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "configure-dms-viz"
-version = "1.3.2"
+version = "1.3.3"
 description = "Configure your data for visualization with dms-viz.github.io"
 authors = ["Will Hannon <[email protected]>"]
 maintainers = ["Will Hannon <[email protected]>"]
@@ -9,7 +9,13 @@ readme = "README.md"
 homepage = "https://github.com/dms-viz"
 repository = "https://github.com/dms-viz/configure_dms_viz"
 documentation = "https://dms-viz.github.io/dms-viz-docs/"
-keywords = ["deep mutational scanning", "interactive protein structure", "dms-viz", "dms", "protein"]
+keywords = [
+    "deep mutational scanning",
+    "interactive protein structure",
+    "dms-viz",
+    "dms",
+    "protein",
+]
 packages = [{ include = "configure_dms_viz" }]
 
 [tool.poetry.dependencies]