|
16 | 16 | "outputs": [], |
17 | 17 | "source": [ |
18 | 18 | "# uncomment and run if you're on Google Colab\n", |
19 | | - "# !pip install rdkit-pypi mols2grid\n", |
| 19 | + "# !pip install rdkit-pypi mols2grid py3Dmol\n", |
20 | 20 | "# !wget https://raw.githubusercontent.com/rdkit/rdkit/master/Docs/Book/data/solubility.test.sdf" |
21 | 21 | ] |
22 | 22 | }, |
|
30 | 30 | "from pathlib import Path\n", |
31 | 31 | "from rdkit import RDConfig\n", |
32 | 32 | "from ipywidgets import widgets\n", |
33 | | - "import urllib\n", |
| 33 | + "import urllib.request, urllib.parse\n", |
| 34 | + "from urllib.error import HTTPError\n", |
34 | 35 | "from IPython.display import display\n", |
35 | 36 | "import py3Dmol\n", |
36 | 37 | "SDF_FILE = (f\"{RDConfig.RDDocsDir}/Book/data/solubility.test.sdf\"\n", |
|
71 | 72 | "# its presence is mandatory if you want to print/display some info with your callback\n", |
72 | 73 | "@output.capture(clear_output=True, wait=True)\n", |
73 | 74 | "def show_data(data):\n", |
| 75 | + " data.pop(\"img\")\n", |
74 | 76 | " print(data)\n", |
75 | 77 | "\n", |
76 | 78 | "view = mols2grid.display(\n", |
|
109 | 111 | " smi = urllib.parse.quote(data[\"SMILES\"])\n", |
110 | 112 | " try:\n", |
111 | 113 | " response = urllib.request.urlopen(url.format(smi))\n", |
112 | | - " except urllib.error.HTTPError:\n", |
| 114 | + " except HTTPError:\n", |
113 | 115 | " print(f\"Could not find corresponding match on PubChem\")\n", |
114 | 116 | " print(data[\"SMILES\"])\n", |
115 | 117 | " else:\n", |
|
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