From 2fd280f5efc69828fa773fd24fb0dfe16bd3bfad Mon Sep 17 00:00:00 2001
From: Paula Kramer <s8ppkram@stud.uni-saarland.de>
Date: Fri, 7 Jun 2024 16:56:11 +0200
Subject: [PATCH] change paths in 4_4

---
 ...combinatorial_library_comparison_chembl.ipynb | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/notebooks/kinfraglib/4_4_combinatorial_library_comparison_chembl.ipynb b/notebooks/kinfraglib/4_4_combinatorial_library_comparison_chembl.ipynb
index abd41d52..f717bbb8 100644
--- a/notebooks/kinfraglib/4_4_combinatorial_library_comparison_chembl.ipynb
+++ b/notebooks/kinfraglib/4_4_combinatorial_library_comparison_chembl.ipynb
@@ -124,7 +124,7 @@
     }
    ],
    "source": [
-    "fragment_library = utils.read_fragment_library(HERE / '../data/fragment_library_reduced/')\n",
+    "fragment_library = utils.read_fragment_library(HERE / '../../data/fragment_library_reduced/')\n",
     "fragment_library.keys()"
    ]
   },
@@ -152,7 +152,7 @@
     }
    ],
    "source": [
-    "chembl = pd.read_csv(HERE / '../data/combinatorial_library/chembl_standardized_inchi.csv')\n",
+    "chembl = pd.read_csv(HERE / '../../data/combinatorial_library/chembl_standardized_inchi.csv')\n",
     "chembl.shape\n",
     "# NBVAL_CHECK_OUTPUT"
    ]
@@ -239,7 +239,7 @@
     }
    ],
    "source": [
-    "chembl_most_similar = pd.read_json(HERE / '../data/combinatorial_library/chembl_most_similar.json')\n",
+    "chembl_most_similar = pd.read_json(HERE / '../../data/combinatorial_library/chembl_most_similar.json')\n",
     "chembl_most_similar.head()"
    ]
   },
@@ -455,7 +455,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "exact_matches = pd.read_json(HERE / '../data/combinatorial_library/chembl_exact.json')"
+    "exact_matches = pd.read_json(HERE / '../../data/combinatorial_library/chembl_exact.json')"
    ]
   },
   {
@@ -683,8 +683,8 @@
    "source": [
     "original_ligand_matches = pd.concat(\n",
     "    [\n",
-    "        pd.read_json(HERE / '../data/combinatorial_library/original_exact.json'),\n",
-    "        pd.read_json(HERE / '../data/combinatorial_library/original_substructure.json')\n",
+    "        pd.read_json(HERE / '../../data/combinatorial_library/original_exact.json'),\n",
+    "        pd.read_json(HERE / '../../data/combinatorial_library/original_substructure.json')\n",
     "    ]\n",
     ")\n",
     "original_ligand_matches.shape\n",
@@ -7525,7 +7525,7 @@
     }
    ],
    "source": [
-    "chembl_highly_similar = pd.read_json(HERE / '../data/combinatorial_library/chembl_highly_similar.json')\n",
+    "chembl_highly_similar = pd.read_json(HERE / '../../data/combinatorial_library/chembl_highly_similar.json')\n",
     "print(chembl_highly_similar.shape)\n",
     "# NBVAL_CHECK_OUTPUT"
    ]
@@ -7963,7 +7963,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.18"
+   "version": "3.8.16"
   }
  },
  "nbformat": 4,