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quantaosun · Nov 25, 2023 · 75788fe · 75788fe
1 parent 1ee14c8
commit 75788fe
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/wedock.ipynb b/wedock.ipynb
@@ -47,7 +47,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "PDB_ID = \"6I5I\""
+    "PDB_ID = \"3HTB\""
    ]
   },
   {
@@ -58,7 +58,7 @@
    },
    "outputs": [],
    "source": [
-    "Native_lig = \"H3E\""
+    "Native_lig = \"JZ4\""
    ]
   },
   {
@@ -67,7 +67,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "smiles = \"C12=CN=CC=C1C(C3=CNN=C3)=CN2\""
+    "smiles = \"c1ccccc1\""
    ]
   },
   {
@@ -1876,7 +1876,7 @@
    "provenance": []
   },
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "Python 3",
    "language": "python",
    "name": "python3"
   },
@@ -1890,7 +1890,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.12"
+   "version": "3.8.8"
   },
   "widgets": {
    "application/vnd.jupyter.widget-state+json": {