docking jupyter notebook updated

aspuru-guzik-group · Mar 31, 2023 · 933c81d · 933c81d
1 parent 224348f
commit 933c81d
Showing 1 changed file with 8 additions and 6 deletions.
diff --git a/mols_jupyter/docking.ipynb b/mols_jupyter/docking.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 1,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -20,8 +20,10 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
-   "metadata": {},
+   "execution_count": 2,
+   "metadata": {
+    "scrolled": false
+   },
    "outputs": [
     {
      "data": {
@@ -30,14 +32,14 @@
        "<IPython.core.display.Image object>"
       ]
      },
-     "execution_count": 6,
+     "execution_count": 2,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "smiles = ['O=C1c2c(C(=CC1=O)Nc1[nH]ncn1)cccc2',\n",
-    "          'Clc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(cc3)c3ccccc3)CC2)cc1', \n",
+    "smiles = ['ClC1(c2ccccc2)C(=O)NC(=O)NC1=O',\n",
+    "          'O=C1NC(=NNC21c1c(-c3c2cccc3)cccc1)N1NCC(=O)N=C1C', \n",
     "          'O=C1NC2N(NC31c1c(-c4c3cccc4)cccc1)C(=O)C(=O)NN2']\n",
     "\n",
     "# Order: 1syh, 4lde, 6y2f\n",