diff --git a/CHANGELOG.md b/CHANGELOG.md index fcd0824..d49fc63 100644 --- a/CHANGELOG.md +++ b/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 diff --git a/configure_dms_viz/configure_dms_viz.py b/configure_dms_viz/configure_dms_viz.py index 78e725e..825317a 100755 --- a/configure_dms_viz/configure_dms_viz.py +++ b/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 diff --git a/pyproject.toml b/pyproject.toml index b1447b8..ff9c351 100644 --- a/pyproject.toml +++ b/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 "] maintainers = ["Will Hannon "] @@ -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] diff --git a/tests/SARS2-RBD-REGN-DMS/output/REGN mAb Cocktail.json b/tests/SARS2-RBD-REGN-DMS/output/REGN mAb Cocktail.json index b7fbfa3..5f20c74 100644 --- a/tests/SARS2-RBD-REGN-DMS/output/REGN mAb Cocktail.json +++ b/tests/SARS2-RBD-REGN-DMS/output/REGN mAb Cocktail.json @@ -1 +1 @@ -{"REGN mAb Cocktail": {"mut_metric_df": [{"Antibody": "REGN10933", "Escape": 0.00332, "mutant": "A", "reference_site": 331, "wildtype": "N"}, {"Antibody": "REGN10933", "Escape": 0.002249, "mutant": "D", "reference_site": 331, "wildtype": "N"}, {"Antibody": "REGN10933", "Escape": 0.001125, "mutant": "E", "reference_site": 331, "wildtype": "N"}, {"Antibody": "REGN10933", "Escape": 0.001125, "mutant": "F", "reference_site": 331, "wildtype": "N"}, {"Antibody": "REGN10933", "Escape": 0.001125, "mutant": "G", "reference_site": 331, "wildtype": "N"}, {"Antibody": "REGN10933", "Escape": 0.002029, "mutant": "H", "reference_site": 331, "wildtype": 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