diff --git a/openmm_septop/septop_analysis.ipynb b/openmm_septop/septop_analysis.ipynb index 5e44a0e..8636a30 100644 --- a/openmm_septop/septop_analysis.ipynb +++ b/openmm_septop/septop_analysis.ipynb @@ -35,37 +35,34 @@ "name": "stdout", "output_type": "stream", "text": [ - "--2025-10-14 20:00:18-- https://zenodo.org/records/17435569/files/septop_results.zip\n", - "Resolving zenodo.org (zenodo.org)... 188.185.45.92, 188.185.48.194, 188.185.43.25\n", - "Connecting to zenodo.org (zenodo.org)|188.185.45.92|:443... connected.\n", - "HTTP request sent, awaiting response... 200 OK\n", - "Length: 5974197 (5.7M) [application/octet-stream]\n", - "Saving to: ‘septop_results.zip’\n", - "\n", - "septop_results.zip 100%[===================>] 5.70M 559KB/s in 11s \n", - "\n", - "2025-10-14 20:00:30 (529 KB/s) - ‘septop_results.zip’ saved [5974197/5974197]\n", - "\n", + " % Total % Received % Xferd Average Speed Time Time Time Current\n", + " Dload Upload Total Spent Left Speed\n", + "100 12.7M 100 12.7M 0 0 3153k 0 0:00:04 0:00:04 --:--:-- 3153k\n", "Archive: septop_results.zip\n", - " creating: septop_results\n", - " creating: septop_results/results_2\n", - " inflating: septop_results/results_2/rbfe_7a_7b.json \n", - " inflating: septop_results/results_2/rbfe_1_7b.json \n", - " inflating: septop_results/results_2/rbfe_1_7a.json \n", - " creating: septop_results/results_1\n", - " inflating: septop_results/results_1/rbfe_7a_7b.json \n", - " inflating: septop_results/results_1/rbfe_1_7a.json \n", - " creating: septop_results/results_0\n", - " inflating: septop_results/results_0/rbfe_7a_7b.json \n", - " inflating: septop_results/results_0/rbfe_1_7b.json \n", - " inflating: septop_results/results_0/rbfe_1_7a.json \n", - " inflating: septop_results/results_0/rbfe_1_25.json \n" + " inflating: septop_results/pre_openfe_v1.11/results_2/rbfe_1_7b.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_2/rbfe_7a_7b.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_2/rbfe_1_7a.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_1/rbfe_7a_7b.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_1/rbfe_1_7a.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_0/rbfe_1_7b.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_0/rbfe_1_25.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_0/rbfe_7a_7b.json \n", + " inflating: septop_results/pre_openfe_v1.11/results_0/rbfe_1_7a.json \n", + " inflating: septop_results/current/results_2/rbfe_1_7b.json \n", + " inflating: septop_results/current/results_2/rbfe_7a_7b.json \n", + " inflating: septop_results/current/results_2/rbfe_1_7a.json \n", + " inflating: septop_results/current/results_1/rbfe_7a_7b.json \n", + " inflating: septop_results/current/results_1/rbfe_1_7a.json \n", + " inflating: septop_results/current/results_0/rbfe_1_7b.json \n", + " inflating: septop_results/current/results_0/rbfe_1_25.json \n", + " inflating: septop_results/current/results_0/rbfe_7a_7b.json \n", + " inflating: septop_results/current/results_0/rbfe_1_7a.json \n" ] } ], "source": [ - "!wget https://zenodo.org/records/17435569/files/septop_results.zip\n", - "!unzip septop_results.zip" + "!curl -O https://zenodo.org/records/19805681/files/septop_results.zip\n", + "!unzip -o septop_results.zip" ] }, { @@ -80,7 +77,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 2, "id": "7fbf1482-25ca-427b-a881-af88a983461c", "metadata": {}, "outputs": [], @@ -206,7 +203,7 @@ " dg_error = result[\"unit_results\"][p][\"outputs\"][\"unit_estimate_error\"]\n", "\n", " ddgs[names][simtype].append([dg, dg_error])\n", - " elif \"standard_state_correction_A\" in result[\"unit_results\"][p][\"outputs\"]:\n", + " if \"standard_state_correction_A\" in result[\"unit_results\"][p][\"outputs\"]:\n", " corr_A = result[\"unit_results\"][p][\"outputs\"][\n", " \"standard_state_correction_A\"\n", " ]\n", @@ -219,9 +216,6 @@ " ddgs[names][\"standard_state_correction_B\"].append(\n", " [corr_B, 0 * unit.kilocalorie_per_mole]\n", " )\n", - " else:\n", - " continue\n", - "\n", " return ddgs" ] }, @@ -494,32 +488,10 @@ "execution_count": 12, "id": "3b81c26b-4e3d-4bca-bfb1-4f72c75ec1bf", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/ialibay/software/mambaforge/install/envs/openfe/lib/python3.12/site-packages/openmoltools/utils.py:9: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.\n", - " from pkg_resources import resource_filename\n", - "/home/ialibay/software/mambaforge/install/envs/openfe/lib/python3.12/site-packages/Bio/Application/__init__.py:39: BiopythonDeprecationWarning: The Bio.Application modules and modules relying on it have been deprecated.\n", - "\n", - "Due to the on going maintenance burden of keeping command line application\n", - "wrappers up to date, we have decided to deprecate and eventually remove these\n", - "modules.\n", - "\n", - "We instead now recommend building your command line and invoking it directly\n", - "with the subprocess module.\n", - " warnings.warn(\n" - ] - } - ], + "outputs": [], "source": [ "# Specify paths to result directories\n", - "results_dir = [\n", - " pathlib.Path(\"septop_results/results_0\"),\n", - " pathlib.Path(\"septop_results/results_1\"),\n", - " pathlib.Path(\"septop_results/results_2\"),\n", - "]\n", + "results_dir = [pathlib.Path(\"septop_results/current/\")]\n", "ddgs = extract_results_dict(results_dir)" ] }, @@ -584,29 +556,29 @@ " 0\n", " 1\n", " 25\n", - " 2.0\n", - " 1.6\n", + " 0.2\n", + " 1.4\n", " \n", " \n", " 1\n", " 1\n", " 7a\n", - " 0.6\n", - " 1.5\n", + " 1.3\n", + " 1.6\n", " \n", " \n", " 2\n", " 1\n", " 7b\n", - " 0.1\n", - " 1.5\n", + " 1.7\n", + " 1.6\n", " \n", " \n", " 3\n", " 7a\n", " 7b\n", - " 1.9\n", - " 1.5\n", + " 1.8\n", + " 1.6\n", " \n", " \n", "\n", @@ -614,10 +586,10 @@ ], "text/plain": [ " ligand_i ligand_j DDG(i->j) (kcal/mol) uncertainty (kcal/mol)\n", - "0 1 25 2.0 1.6\n", - "1 1 7a 0.6 1.5\n", - "2 1 7b 0.1 1.5\n", - "3 7a 7b 1.9 1.5" + "0 1 25 0.2 1.4\n", + "1 1 7a 1.3 1.6\n", + "2 1 7b 1.7 1.6\n", + "3 7a 7b 1.8 1.6" ] }, "execution_count": 14, @@ -688,26 +660,26 @@ " \n", " 0\n", " 1\n", - " -0.675\n", - " 0.664267\n", + " -0.800000\n", + " 0.665207\n", " \n", " \n", " 1\n", " 25\n", - " 1.325\n", - " 1.311964\n", + " -0.600000\n", + " 1.192686\n", " \n", " \n", " 2\n", " 7a\n", - " -0.875\n", - " 0.903466\n", + " 0.033333\n", + " 0.932291\n", " \n", " \n", " 3\n", " 7b\n", - " 0.225\n", - " 0.903466\n", + " 1.366667\n", + " 0.932291\n", " \n", " \n", "\n", @@ -715,10 +687,10 @@ ], "text/plain": [ " ligand DG (kcal/mol) uncertainty (kcal/mol)\n", - "0 1 -0.675 0.664267\n", - "1 25 1.325 1.311964\n", - "2 7a -0.875 0.903466\n", - "3 7b 0.225 0.903466" + "0 1 -0.800000 0.665207\n", + "1 25 -0.600000 1.192686\n", + "2 7a 0.033333 0.932291\n", + "3 7b 1.366667 0.932291" ] }, "execution_count": 16, @@ -792,16 +764,16 @@ " complex\n", " 1\n", " 25\n", - " 39.88\n", - " 0.61\n", + " 42.66\n", + " 0.73\n", " \n", " \n", " 1\n", " solvent\n", " 1\n", " 25\n", - " 37.9\n", - " 1.4\n", + " 42.4\n", + " 1.2\n", " \n", " \n", " 2\n", @@ -813,78 +785,110 @@ " \n", " \n", " 3\n", - " standard_state_correction_B\n", + " standard_state_correction_A\n", " 1\n", " 25\n", - " 9.3\n", + " -9.2\n", " 0.0\n", " \n", " \n", " 4\n", + " standard_state_correction_B\n", + " 1\n", + " 25\n", + " 9.0\n", + " 0.0\n", + " \n", + " \n", + " 5\n", + " standard_state_correction_B\n", + " 1\n", + " 25\n", + " 9.0\n", + " 0.0\n", + " \n", + " \n", + " 6\n", " complex\n", " 1\n", " 7a\n", - " -0.82\n", - " 0.71\n", + " 0.82\n", + " 0.84\n", " \n", " \n", - " 5\n", + " 7\n", " complex\n", " 1\n", " 7a\n", - " -0.35\n", - " 0.69\n", + " 0.32\n", + " 0.89\n", " \n", " \n", - " 6\n", + " 8\n", " complex\n", " 1\n", " 7a\n", - " -2.10\n", - " 0.62\n", + " 0.59\n", + " 0.69\n", " \n", " \n", - " 7\n", + " 9\n", " solvent\n", " 1\n", " 7a\n", - " -1.9\n", - " 1.2\n", + " -1.1\n", + " 1.4\n", " \n", " \n", - " 8\n", + " 10\n", " solvent\n", " 1\n", " 7a\n", - " -1.5\n", + " -0.7\n", " 1.4\n", " \n", " \n", - " 9\n", + " 11\n", " solvent\n", " 1\n", " 7a\n", - " -1.6\n", + " -0.8\n", " 1.4\n", " \n", " \n", - " 10\n", + " 12\n", + " standard_state_correction_A\n", + " 1\n", + " 7a\n", + " -9.1\n", + " 0.0\n", + " \n", + " \n", + " 13\n", " standard_state_correction_A\n", " 1\n", " 7a\n", - " -8.8\n", + " -9.1\n", " 0.0\n", " \n", " \n", - " 11\n", + " 14\n", " standard_state_correction_A\n", " 1\n", " 7a\n", - " -9.0\n", + " -9.2\n", " 0.0\n", " \n", " \n", - " 12\n", + " 15\n", + " standard_state_correction_A\n", + " 1\n", + " 7a\n", + " -9.2\n", + " 0.0\n", + " \n", + " \n", + " 16\n", " standard_state_correction_A\n", " 1\n", " 7a\n", @@ -892,23 +896,31 @@ " 0.0\n", " \n", " \n", - " 13\n", + " 17\n", + " standard_state_correction_A\n", + " 1\n", + " 7a\n", + " -9.1\n", + " 0.0\n", + " \n", + " \n", + " 18\n", " standard_state_correction_B\n", " 1\n", " 7a\n", - " 9.1\n", + " 9.0\n", " 0.0\n", " \n", " \n", - " 14\n", + " 19\n", " standard_state_correction_B\n", " 1\n", " 7a\n", - " 9.1\n", + " 9.0\n", " 0.0\n", " \n", " \n", - " 15\n", + " 20\n", " standard_state_correction_B\n", " 1\n", " 7a\n", @@ -916,47 +928,71 @@ " 0.0\n", " \n", " \n", - " 16\n", + " 21\n", + " standard_state_correction_B\n", + " 1\n", + " 7a\n", + " 9.0\n", + " 0.0\n", + " \n", + " \n", + " 22\n", + " standard_state_correction_B\n", + " 1\n", + " 7a\n", + " 9.0\n", + " 0.0\n", + " \n", + " \n", + " 23\n", + " standard_state_correction_B\n", + " 1\n", + " 7a\n", + " 9.0\n", + " 0.0\n", + " \n", + " \n", + " 24\n", " complex\n", " 1\n", " 7b\n", - " 2.48\n", - " 0.84\n", + " 0.39\n", + " 0.73\n", " \n", " \n", - " 17\n", + " 25\n", " complex\n", " 1\n", " 7b\n", - " 3.63\n", - " 0.74\n", + " 0.82\n", + " 0.78\n", " \n", " \n", - " 18\n", + " 26\n", " solvent\n", " 1\n", " 7b\n", - " 2.8\n", + " -1.3\n", " 1.3\n", " \n", " \n", - " 19\n", + " 27\n", " solvent\n", " 1\n", " 7b\n", - " 3.1\n", - " 1.3\n", + " -0.8\n", + " 1.4\n", " \n", " \n", - " 20\n", + " 28\n", " standard_state_correction_A\n", " 1\n", " 7b\n", - " -9.0\n", + " -9.3\n", " 0.0\n", " \n", " \n", - " 21\n", + " 29\n", " standard_state_correction_A\n", " 1\n", " 7b\n", @@ -964,15 +1000,39 @@ " 0.0\n", " \n", " \n", - " 22\n", + " 30\n", + " standard_state_correction_A\n", + " 1\n", + " 7b\n", + " -9.3\n", + " 0.0\n", + " \n", + " \n", + " 31\n", + " standard_state_correction_A\n", + " 1\n", + " 7b\n", + " -9.3\n", + " 0.0\n", + " \n", + " \n", + " 32\n", " standard_state_correction_B\n", " 1\n", " 7b\n", - " 9.1\n", + " 9.4\n", " 0.0\n", " \n", " \n", - " 23\n", + " 33\n", + " standard_state_correction_B\n", + " 1\n", + " 7b\n", + " 9.4\n", + " 0.0\n", + " \n", + " \n", + " 34\n", " standard_state_correction_B\n", " 1\n", " 7b\n", @@ -980,55 +1040,63 @@ " 0.0\n", " \n", " \n", - " 24\n", + " 35\n", + " standard_state_correction_B\n", + " 1\n", + " 7b\n", + " 9.3\n", + " 0.0\n", + " \n", + " \n", + " 36\n", " complex\n", " 7a\n", " 7b\n", - " 3.17\n", - " 0.80\n", + " -0.64\n", + " 0.53\n", " \n", " \n", - " 25\n", + " 37\n", " complex\n", " 7a\n", " 7b\n", - " 1.65\n", - " 0.68\n", + " -1.53\n", + " 0.78\n", " \n", " \n", - " 26\n", + " 38\n", " complex\n", " 7a\n", " 7b\n", - " -2.06\n", - " 0.58\n", + " 3.74\n", + " 0.63\n", " \n", " \n", - " 27\n", + " 39\n", " solvent\n", " 7a\n", " 7b\n", - " -1.2\n", - " 1.3\n", + " -1.0\n", + " 1.4\n", " \n", " \n", - " 28\n", + " 40\n", " solvent\n", " 7a\n", " 7b\n", - " -0.9\n", - " 1.3\n", + " -1.3\n", + " 1.5\n", " \n", " \n", - " 29\n", + " 41\n", " solvent\n", " 7a\n", " 7b\n", - " -1.1\n", - " 1.2\n", + " -1.2\n", + " 1.4\n", " \n", " \n", - " 30\n", + " 42\n", " standard_state_correction_A\n", " 7a\n", " 7b\n", @@ -1036,23 +1104,63 @@ " 0.0\n", " \n", " \n", - " 31\n", + " 43\n", " standard_state_correction_A\n", " 7a\n", " 7b\n", - " -9.4\n", + " -9.0\n", " 0.0\n", " \n", " \n", - " 32\n", + " 44\n", " standard_state_correction_A\n", " 7a\n", " 7b\n", - " -9.0\n", + " -9.1\n", " 0.0\n", " \n", " \n", - " 33\n", + " 45\n", + " standard_state_correction_A\n", + " 7a\n", + " 7b\n", + " -9.1\n", + " 0.0\n", + " \n", + " \n", + " 46\n", + " standard_state_correction_A\n", + " 7a\n", + " 7b\n", + " -9.2\n", + " 0.0\n", + " \n", + " \n", + " 47\n", + " standard_state_correction_A\n", + " 7a\n", + " 7b\n", + " -9.2\n", + " 0.0\n", + " \n", + " \n", + " 48\n", + " standard_state_correction_B\n", + " 7a\n", + " 7b\n", + " 9.4\n", + " 0.0\n", + " \n", + " \n", + " 49\n", + " standard_state_correction_B\n", + " 7a\n", + " 7b\n", + " 9.4\n", + " 0.0\n", + " \n", + " \n", + " 50\n", " standard_state_correction_B\n", " 7a\n", " 7b\n", @@ -1060,19 +1168,27 @@ " 0.0\n", " \n", " \n", - " 34\n", + " 51\n", " standard_state_correction_B\n", " 7a\n", " 7b\n", - " 9.3\n", + " 8.9\n", " 0.0\n", " \n", " \n", - " 35\n", + " 52\n", " standard_state_correction_B\n", " 7a\n", " 7b\n", - " 9.0\n", + " 9.2\n", + " 0.0\n", + " \n", + " \n", + " 53\n", + " standard_state_correction_B\n", + " 7a\n", + " 7b\n", + " 9.2\n", " 0.0\n", " \n", " \n", @@ -1081,80 +1197,116 @@ ], "text/plain": [ " leg ligand_i ligand_j DG(i->j) (kcal/mol) \\\n", - "0 complex 1 25 39.88 \n", - "1 solvent 1 25 37.9 \n", + "0 complex 1 25 42.66 \n", + "1 solvent 1 25 42.4 \n", "2 standard_state_correction_A 1 25 -9.2 \n", - "3 standard_state_correction_B 1 25 9.3 \n", - "4 complex 1 7a -0.82 \n", - "5 complex 1 7a -0.35 \n", - "6 complex 1 7a -2.10 \n", - "7 solvent 1 7a -1.9 \n", - "8 solvent 1 7a -1.5 \n", - "9 solvent 1 7a -1.6 \n", - "10 standard_state_correction_A 1 7a -8.8 \n", - "11 standard_state_correction_A 1 7a -9.0 \n", + "3 standard_state_correction_A 1 25 -9.2 \n", + "4 standard_state_correction_B 1 25 9.0 \n", + "5 standard_state_correction_B 1 25 9.0 \n", + "6 complex 1 7a 0.82 \n", + "7 complex 1 7a 0.32 \n", + "8 complex 1 7a 0.59 \n", + "9 solvent 1 7a -1.1 \n", + "10 solvent 1 7a -0.7 \n", + "11 solvent 1 7a -0.8 \n", "12 standard_state_correction_A 1 7a -9.1 \n", - "13 standard_state_correction_B 1 7a 9.1 \n", - "14 standard_state_correction_B 1 7a 9.1 \n", - "15 standard_state_correction_B 1 7a 9.0 \n", - "16 complex 1 7b 2.48 \n", - "17 complex 1 7b 3.63 \n", - "18 solvent 1 7b 2.8 \n", - "19 solvent 1 7b 3.1 \n", - "20 standard_state_correction_A 1 7b -9.0 \n", - "21 standard_state_correction_A 1 7b -9.3 \n", - "22 standard_state_correction_B 1 7b 9.1 \n", - "23 standard_state_correction_B 1 7b 9.3 \n", - "24 complex 7a 7b 3.17 \n", - "25 complex 7a 7b 1.65 \n", - "26 complex 7a 7b -2.06 \n", - "27 solvent 7a 7b -1.2 \n", - "28 solvent 7a 7b -0.9 \n", - "29 solvent 7a 7b -1.1 \n", - "30 standard_state_correction_A 7a 7b -9.0 \n", - "31 standard_state_correction_A 7a 7b -9.4 \n", - "32 standard_state_correction_A 7a 7b -9.0 \n", - "33 standard_state_correction_B 7a 7b 8.9 \n", - "34 standard_state_correction_B 7a 7b 9.3 \n", - "35 standard_state_correction_B 7a 7b 9.0 \n", + "13 standard_state_correction_A 1 7a -9.1 \n", + "14 standard_state_correction_A 1 7a -9.2 \n", + "15 standard_state_correction_A 1 7a -9.2 \n", + "16 standard_state_correction_A 1 7a -9.1 \n", + "17 standard_state_correction_A 1 7a -9.1 \n", + "18 standard_state_correction_B 1 7a 9.0 \n", + "19 standard_state_correction_B 1 7a 9.0 \n", + "20 standard_state_correction_B 1 7a 9.0 \n", + "21 standard_state_correction_B 1 7a 9.0 \n", + "22 standard_state_correction_B 1 7a 9.0 \n", + "23 standard_state_correction_B 1 7a 9.0 \n", + "24 complex 1 7b 0.39 \n", + "25 complex 1 7b 0.82 \n", + "26 solvent 1 7b -1.3 \n", + "27 solvent 1 7b -0.8 \n", + "28 standard_state_correction_A 1 7b -9.3 \n", + "29 standard_state_correction_A 1 7b -9.3 \n", + "30 standard_state_correction_A 1 7b -9.3 \n", + "31 standard_state_correction_A 1 7b -9.3 \n", + "32 standard_state_correction_B 1 7b 9.4 \n", + "33 standard_state_correction_B 1 7b 9.4 \n", + "34 standard_state_correction_B 1 7b 9.3 \n", + "35 standard_state_correction_B 1 7b 9.3 \n", + "36 complex 7a 7b -0.64 \n", + "37 complex 7a 7b -1.53 \n", + "38 complex 7a 7b 3.74 \n", + "39 solvent 7a 7b -1.0 \n", + "40 solvent 7a 7b -1.3 \n", + "41 solvent 7a 7b -1.2 \n", + "42 standard_state_correction_A 7a 7b -9.0 \n", + "43 standard_state_correction_A 7a 7b -9.0 \n", + "44 standard_state_correction_A 7a 7b -9.1 \n", + "45 standard_state_correction_A 7a 7b -9.1 \n", + "46 standard_state_correction_A 7a 7b -9.2 \n", + "47 standard_state_correction_A 7a 7b -9.2 \n", + "48 standard_state_correction_B 7a 7b 9.4 \n", + "49 standard_state_correction_B 7a 7b 9.4 \n", + "50 standard_state_correction_B 7a 7b 8.9 \n", + "51 standard_state_correction_B 7a 7b 8.9 \n", + "52 standard_state_correction_B 7a 7b 9.2 \n", + "53 standard_state_correction_B 7a 7b 9.2 \n", "\n", " uncertainty (kcal/mol) \n", - "0 0.61 \n", - "1 1.4 \n", + "0 0.73 \n", + "1 1.2 \n", "2 0.0 \n", "3 0.0 \n", - "4 0.71 \n", - "5 0.69 \n", - "6 0.62 \n", - "7 1.2 \n", - "8 1.4 \n", + "4 0.0 \n", + "5 0.0 \n", + "6 0.84 \n", + "7 0.89 \n", + "8 0.69 \n", "9 1.4 \n", - "10 0.0 \n", - "11 0.0 \n", + "10 1.4 \n", + "11 1.4 \n", "12 0.0 \n", "13 0.0 \n", "14 0.0 \n", "15 0.0 \n", - "16 0.84 \n", - "17 0.74 \n", - "18 1.3 \n", - "19 1.3 \n", + "16 0.0 \n", + "17 0.0 \n", + "18 0.0 \n", + "19 0.0 \n", "20 0.0 \n", "21 0.0 \n", "22 0.0 \n", "23 0.0 \n", - "24 0.80 \n", - "25 0.68 \n", - "26 0.58 \n", - "27 1.3 \n", - "28 1.3 \n", - "29 1.2 \n", + "24 0.73 \n", + "25 0.78 \n", + "26 1.3 \n", + "27 1.4 \n", + "28 0.0 \n", + "29 0.0 \n", "30 0.0 \n", "31 0.0 \n", "32 0.0 \n", "33 0.0 \n", "34 0.0 \n", - "35 0.0 " + "35 0.0 \n", + "36 0.53 \n", + "37 0.78 \n", + "38 0.63 \n", + "39 1.4 \n", + "40 1.5 \n", + "41 1.4 \n", + "42 0.0 \n", + "43 0.0 \n", + "44 0.0 \n", + "45 0.0 \n", + "46 0.0 \n", + "47 0.0 \n", + "48 0.0 \n", + "49 0.0 \n", + "50 0.0 \n", + "51 0.0 \n", + "52 0.0 \n", + "53 0.0 " ] }, "execution_count": 18, @@ -1183,7 +1335,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.13.8" + "version": "3.12.13" }, "widgets": { "application/vnd.jupyter.widget-state+json": {