Rename dataset

Author: AVHopp

data/shields.csv data/shields_tl.csvdata/shields.csv renamed to data/shields_tl.csv

@@ -57,7 +57,7 @@
    "source": [
     "## Some basic settings and data loading\n",
     "\n",
-    "We begin by introducing some settings that will be used later in this notebook. We also load the data, which is the same data used in the `Chemical_Encoding` notebook."
+    "We begin by introducing some settings that will be used later in this notebook. We also load the data, which is the a slightly adjusted version of the Shields-Dataset used in other notebooks, where the `Temperature` has been replaced by `Lab`."
    ]
   },
   {
@@ -69,7 +69,7 @@
    "source": [
     "import pandas as pd\n",
     "\n",
-    "data = pd.read_csv(\"../data/shields.csv\")\n",
+    "data = pd.read_csv(\"../data/shields_tl.csv\")\n",
     "data"
    ]
   },
@@ -235,7 +235,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "analyze_data(Path(\"../data/shields.csv\"), \"lab\")"
+    "analyze_data(Path(\"../data/shields_tl.csv\"), \"lab\")"
    ]
   },
   {
@@ -287,7 +287,7 @@
     "from utils import create_dict_from_columns\n",
     "\n",
     "encoding = \"RDKIT2DDESCRIPTORS\"\n",
-    "df = pd.read_csv(\"../data/shields.csv\")\n",
+    "df = pd.read_csv(\"../data/shields_tl.csv\")\n",
     "\n",
     "substances = {\n",
     "    \"bases\": create_dict_from_columns(df, \"Base_Name\", \"Base_SMILES\"),\n",

notebooks/Transfer_Learning.ipynb

@@ -36,7 +36,7 @@ def _(mo):
     mo.md(r"""
     ## Some basic settings and data loading
 
-    We begin by introducing some settings that will be used later in this notebook. We also load the data, which is the same data used in the `Chemical_Encoding` notebook.
+    We begin by introducing some settings that will be used later in this notebook. We also load the data, which is the a slightly adjusted version of the Shields-Dataset used in other notebooks, where the `Temperature` has been replaced by `Lab`.
     """)
     return
 
@@ -45,7 +45,7 @@ def _(mo):
 def _():
     import pandas as pd
 
-    data = pd.read_csv("data/shields.csv")
+    data = pd.read_csv("data/shields_tl.csv")
     data
     return data, pd
 
@@ -186,7 +186,7 @@ def _(mo):
 
 @app.cell
 def _(Path, analyze_data):
-    analyze_data(Path("data/shields.csv"), "lab")
+    analyze_data(Path("data/shields_tl.csv"), "lab")
     return
 
 
@@ -223,7 +223,7 @@ def _(concentrations, pd):
     from utils import create_dict_from_columns
 
     encoding = "RDKIT2DDESCRIPTORS"
-    df = pd.read_csv("data/shields.csv")
+    df = pd.read_csv("data/shields_tl.csv")
 
     substances = {
         "bases": create_dict_from_columns(df, "Base_Name", "Base_SMILES"),