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updating septop analysis notebook for new results structure #306

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Merged
atravitz merged 3 commits into from
Apr 28, 2026
+216 −246
Merged

updating septop analysis notebook for new results structure #306

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12a7dd7
updating septop analysis notebook for new results structure
atravitz Apr 27, 2026
c1c9530
clean up abfe imports
atravitz Apr 28, 2026
20fada6
fixed to septop notebook
atravitz Apr 28, 2026
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8 changes: 1 addition & 7 deletions abfe_tutorial/abfe_analysis.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -70,12 +70,8 @@
"outputs": [],
"source": [
"import numpy as np\n",
"import glob\n",
"import json\n",
"import csv\n",
"import os\n",
"import pathlib\n",
"from typing import Literal, List\n",
"from gufe.tokenization import JSON_HANDLER\n",
"import pandas as pd\n",
"from openff.units import unit\n",
Expand All @@ -94,7 +90,7 @@
"### Some helper methods to load and format the ABFE results\n",
"Over the next few cells, we define some helper methods that we will use to load and format the ABFE results.\n",
"\n",
"Note: you do not need to directly interact with any of these, unless you are looking to change the behaviour of how data is being processed"
"**Note: you do not need to directly interact with any of these, unless you are looking to change the behaviour of how data is being processed**"
]
},
{
Expand Down Expand Up @@ -182,8 +178,6 @@
"metadata": {},
"outputs": [],
"source": [
"\n",
"\n",
"def _get_legs_from_result_jsons(\n",
" result_fns: list[pathlib.Path],\n",
") -> dict[str, dict[str, list]]:\n",
Expand Down
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