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Run an exhaustive linter
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‎notebooks/casp15_inference_results_plotting.ipynb‎

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@@ -139,11 +139,11 @@
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" \"casp15\",\n",
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" f\"top_{method}{'' if 'ensemble' in method else '_ensemble'}_predictions_{repeat_index}\",\n",
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" )\n",
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" globals()[\n",
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" f\"{method}{config}_scoring_results_csv_filepath_{repeat_index}\"\n",
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" ] = os.path.join(\n",
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" globals()[f\"{method}_output_dir_{repeat_index}\"] + config,\n",
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" \"scoring_results.csv\",\n",
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" globals()[f\"{method}{config}_scoring_results_csv_filepath_{repeat_index}\"] = (\n",
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" os.path.join(\n",
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" globals()[f\"{method}_output_dir_{repeat_index}\"] + config,\n",
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" \"scoring_results.csv\",\n",
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" )\n",
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" )\n",
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" globals()[f\"{method}{config}_bust_results_csv_filepath_{repeat_index}\"] = os.path.join(\n",
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" globals()[f\"{method}_output_dir_{repeat_index}\"] + config,\n",

‎notebooks/dockgen_inference_results_plotting.ipynb‎

Lines changed: 49 additions & 49 deletions
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@@ -100,12 +100,12 @@
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" )\n",
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"\n",
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" # DiffDock (relaxed-protein) results\n",
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" globals()[\n",
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" f\"diffdock_relaxed_protein_dockgen_bust_results_csv_filepath_{repeat_index}\"\n",
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" ] = os.path.join(\n",
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" globals()[\"diffdock_output_dir\"],\n",
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" f\"diffdock_dockgen_output_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" globals()[f\"diffdock_relaxed_protein_dockgen_bust_results_csv_filepath_{repeat_index}\"] = (\n",
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" os.path.join(\n",
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" globals()[\"diffdock_output_dir\"],\n",
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" f\"diffdock_dockgen_output_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" )\n",
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" globals()[\n",
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" f\"diffdock_relaxed_protein_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
@@ -121,12 +121,12 @@
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" f\"diffdock_dockgen_output_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" globals()[\n",
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" f\"diffdockv1_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
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" ] = os.path.join(\n",
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" globals()[\"diffdockv1_output_dir\"],\n",
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" f\"diffdock_dockgen_output_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" globals()[f\"diffdockv1_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
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" os.path.join(\n",
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" globals()[\"diffdockv1_output_dir\"],\n",
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" f\"diffdock_dockgen_output_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" )\n",
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"\n",
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" # FABind results\n",
@@ -147,12 +147,12 @@
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" f\"dockgen_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" globals()[\n",
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" f\"dynamicbind_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
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" ] = os.path.join(\n",
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" globals()[\"dynamicbind_output_dir\"],\n",
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" f\"dockgen_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" globals()[f\"dynamicbind_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
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" os.path.join(\n",
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" globals()[\"dynamicbind_output_dir\"],\n",
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" f\"dockgen_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" )\n",
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"\n",
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" # NeuralPLexer results\n",
@@ -161,12 +161,12 @@
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" f\"neuralplexer_dockgen_outputs_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" globals()[\n",
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" f\"neuralplexer_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
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" ] = os.path.join(\n",
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" globals()[\"neuralplexer_output_dir\"],\n",
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" f\"neuralplexer_dockgen_outputs_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" globals()[f\"neuralplexer_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
165+
" os.path.join(\n",
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" globals()[\"neuralplexer_output_dir\"],\n",
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" f\"neuralplexer_dockgen_outputs_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" )\n",
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"\n",
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" # RoseTTAFold-All-Atom results\n",
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" f\"vina_diffdock_dockgen_outputs_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
202-
" globals()[\n",
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" f\"vina_diffdock_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
204-
" ] = os.path.join(\n",
205-
" globals()[\"vina_output_dir\"],\n",
206-
" f\"vina_diffdock_dockgen_outputs_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" globals()[f\"vina_diffdock_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
203+
" os.path.join(\n",
204+
" globals()[\"vina_output_dir\"],\n",
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" f\"vina_diffdock_dockgen_outputs_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" )\n",
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"\n",
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" # P2Rank-Vina results\n",
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" f\"vina_p2rank_dockgen_outputs_{repeat_index}\",\n",
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" \"bust_results.csv\",\n",
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" )\n",
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" globals()[\n",
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" f\"vina_p2rank_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
218-
" ] = os.path.join(\n",
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" globals()[\"vina_output_dir\"],\n",
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" f\"vina_p2rank_dockgen_outputs_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
216+
" globals()[f\"vina_p2rank_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
217+
" os.path.join(\n",
218+
" globals()[\"vina_output_dir\"],\n",
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" f\"vina_p2rank_dockgen_outputs_{repeat_index}_relaxed\",\n",
220+
" \"bust_results.csv\",\n",
221+
" )\n",
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" )\n",
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"\n",
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" # Consensus ensemble results\n",
225-
" globals()[\n",
226-
" f\"consensus_ensemble_dockgen_bust_results_csv_filepath_{repeat_index}\"\n",
227-
" ] = os.path.join(\n",
228-
" os.path.join(\"..\", \"data\", \"test_cases\", \"dockgen\"),\n",
229-
" f\"top_consensus_ensemble_predictions_{repeat_index}\",\n",
230-
" \"bust_results.csv\",\n",
231-
" )\n",
232-
" globals()[\n",
233-
" f\"consensus_ensemble_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"\n",
234-
" ] = os.path.join(\n",
235-
" os.path.join(\"..\", \"data\", \"test_cases\", \"dockgen\"),\n",
236-
" f\"top_consensus_ensemble_predictions_{repeat_index}_relaxed\",\n",
237-
" \"bust_results.csv\",\n",
225+
" globals()[f\"consensus_ensemble_dockgen_bust_results_csv_filepath_{repeat_index}\"] = (\n",
226+
" os.path.join(\n",
227+
" os.path.join(\"..\", \"data\", \"test_cases\", \"dockgen\"),\n",
228+
" f\"top_consensus_ensemble_predictions_{repeat_index}\",\n",
229+
" \"bust_results.csv\",\n",
230+
" )\n",
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" )\n",
232+
" globals()[f\"consensus_ensemble_dockgen_relaxed_bust_results_csv_filepath_{repeat_index}\"] = (\n",
233+
" os.path.join(\n",
234+
" os.path.join(\"..\", \"data\", \"test_cases\", \"dockgen\"),\n",
235+
" f\"top_consensus_ensemble_predictions_{repeat_index}_relaxed\",\n",
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" \"bust_results.csv\",\n",
237+
" )\n",
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" )\n",
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"\n",
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"# Mappings\n",

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