diff --git a/notebooks/casp15_inference_results_plotting.ipynb b/notebooks/casp15_inference_results_plotting.ipynb index 5602a21..09f0c24 100644 --- a/notebooks/casp15_inference_results_plotting.ipynb +++ b/notebooks/casp15_inference_results_plotting.ipynb @@ -68,11 +68,6 @@ "outputs": [], "source": [ "# General variables\n", - "SCALING_STUDY_RUN_COUNTS = [40, 1000]\n", - "SCALING_STUDY_REPEAT_INDICES = [1, 2, 3]\n", - "SCALING_STUDY_METHODS = [\"neuralplexer\"]\n", - "SCALING_STUDY_RANKING_METHODS = [\"l-plddt\", \"p-plddt\", \"pl-plddt\", \"consensus\"]\n", - "\n", "new_methods = [\n", " \"diffdock\",\n", " \"dynamicbind\",\n", @@ -95,18 +90,6 @@ " \"consensus_ensemble\": \"Ensemble (Con)\",\n", "}\n", "\n", - "scaling_method_mapping = {\n", - " \"neuralplexer_40\": \"NeuralPLexer (40)\",\n", - " \"neuralplexer_1000\": \"NeuralPLexer (1000)\",\n", - "}\n", - "\n", - "scaling_ranking_method_mapping = {\n", - " \"l-plddt\": \"Ligand plDDT\",\n", - " \"p-plddt\": \"Protein plDDT\",\n", - " \"pl-plddt\": \"Protein-Ligand plDDT\",\n", - " \"consensus\": \"Consensus\",\n", - "}\n", - "\n", "method_category_mapping = {\n", " \"diffdock\": \"DL-based blind\",\n", " \"dynamicbind\": \"DL-based blind\",\n", @@ -281,26 +264,6 @@ " return list(method_mapping.keys()).index(method)\n", "\n", "\n", - "def assign_scaling_method_index(method: str) -> str:\n", - " \"\"\"\n", - " Assign method index for plotting scaling experiment results.\n", - "\n", - " :param method: Method name.\n", - " :return: Method index.\n", - " \"\"\"\n", - " return list(scaling_method_mapping.keys()).index(method)\n", - "\n", - "\n", - "def assign_scaling_ranking_method_index(method: str) -> str:\n", - " \"\"\"\n", - " Assign ranking method index for plotting scaling experiment results.\n", - "\n", - " :param method: Method name.\n", - " :return: Method index.\n", - " \"\"\"\n", - " return list(scaling_ranking_method_mapping.keys()).index(method)\n", - "\n", - "\n", "def categorize_method(method: str) -> str:\n", " \"\"\"\n", " Categorize method for plotting.\n", diff --git a/notebooks/casp15_method_interaction_analysis_plotting.ipynb b/notebooks/casp15_method_interaction_analysis_plotting.ipynb index a5a2463..16c247a 100644 --- a/notebooks/casp15_method_interaction_analysis_plotting.ipynb +++ b/notebooks/casp15_method_interaction_analysis_plotting.ipynb @@ -76,6 +76,7 @@ " \"rfaa\",\n", " \"tulip\",\n", " \"vina_diffdock\",\n", + " \"vina_p2rank\",\n", " \"consensus_ensemble\",\n", "]\n", "max_num_repeats_per_method = (\n", @@ -100,6 +101,7 @@ " \"rfaa\": \"RoseTTAFold-All-Atom\",\n", " \"tulip\": \"TULIP\",\n", " \"vina_diffdock\": \"DiffDock-L-Vina\",\n", + " \"vina_p2rank\": \"P2Rank-Vina\",\n", " \"consensus_ensemble\": \"Ensemble (Con)\",\n", "}\n", "\n",