\n",
- "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
- " jupyter labextension install jupyterlab_3dmol
\n",
+ "
\n",
+ "
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
\n",
"
\n",
""
]
@@ -286,10 +312,10 @@
{
"data": {
"text/plain": [
- "
"
+ ""
]
},
- "execution_count": 5,
+ "execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
@@ -326,17 +352,16 @@
},
{
"cell_type": "code",
- "execution_count": 6,
+ "execution_count": 7,
"id": "7beba61c-4500-411d-a947-6beec171accf",
"metadata": {},
"outputs": [
{
"data": {
- "application/3dmoljs_load.v0": "\n
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n
\n",
+ "application/3dmoljs_load.v0": "\n
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
\n
\n",
"text/html": [
- "\n",
- "
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
- " jupyter labextension install jupyterlab_3dmol
\n",
+ "
\n",
+ "
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
\n",
"
\n",
""
]
@@ -395,10 +420,10 @@
{
"data": {
"text/plain": [
- "
"
+ ""
]
},
- "execution_count": 6,
+ "execution_count": 7,
"metadata": {},
"output_type": "execute_result"
}
@@ -426,179 +451,50 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
- "version": "3.11.6"
+ "version": "3.12.0"
},
"widgets": {
"application/vnd.jupyter.widget-state+json": {
"state": {
- "03f15d4d50144b568fe152f3adc6ce91": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "FloatProgressModel",
- "state": {
- "bar_style": "success",
- "layout": "IPY_MODEL_ad0801af5abf426fa62df9f468027059",
- "max": 21,
- "style": "IPY_MODEL_7cdbc422923b4949826ca526db3e66ca",
- "value": 21
- }
- },
- "18c708340e8244e0b54a42d0220a2de8": {
- "model_module": "@jupyter-widgets/output",
- "model_module_version": "1.0.0",
- "model_name": "OutputModel",
- "state": {
- "layout": "IPY_MODEL_ac1ce9b1698c4d70a53be05fc968b129",
- "outputs": [
- {
- "data": {
- "application/3dmoljs_load.v0": "\n
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n
\n",
- "text/html": "\n
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n
\n"
- },
- "metadata": {},
- "output_type": "display_data"
- },
- {
- "data": {
- "text/plain": ""
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ]
- }
- },
- "1b39600cd5ea44779c6c12a990b00700": {
+ "0c2cba877a364f27ac1d6c656b93f196": {
"model_module": "@jupyter-widgets/base",
"model_module_version": "2.0.0",
"model_name": "LayoutModel",
"state": {}
},
- "33bac88400ff46a38a7f88a9e78b0986": {
+ "0cfcf01e6ce4478bb9a55882a14dfd3f": {
"model_module": "@jupyter-widgets/base",
"model_module_version": "2.0.0",
"model_name": "LayoutModel",
"state": {}
},
- "3bd2dcb507f54462acf546d1d07f33ef": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "CheckboxStyleModel",
- "state": {
- "description_width": ""
- }
- },
- "3dc198d047ff49b2b94c0ca00e0764b0": {
+ "0d93f49265534e17b8dcedd7616a5c8d": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
- "model_name": "HTMLModel",
- "state": {
- "layout": "IPY_MODEL_1b39600cd5ea44779c6c12a990b00700",
- "style": "IPY_MODEL_d3f3f6f236074ca2864ddc82a63508d6",
- "value": " 21/21 [00:00<00:00, 87.19it/s]"
- }
- },
- "41148a48fcaa4fe9981b346fe24ff07d": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "CheckboxStyleModel",
- "state": {
- "description_width": ""
- }
- },
- "63c7174727a74285aa4062710c12cac5": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "DropdownModel",
- "state": {
- "_options_labels": [
- "benzene -> benzonitrile",
- "phenol -> anisole",
- "benzene -> toluene",
- "benzaldehyde -> styrene",
- "benzene -> benzaldehyde",
- "toluene -> phenol"
- ],
- "description": "mapping",
- "index": 0,
- "layout": "IPY_MODEL_88a44ec79144449680486f5dcd894a13",
- "style": "IPY_MODEL_fbe6aa513ecd45b6989fd84ffdd8ec4a"
- }
- },
- "6828523d6ae84a1a9ad0e3847309396f": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "CheckboxModel",
- "state": {
- "description": "spheres",
- "disabled": false,
- "layout": "IPY_MODEL_f0d3a159d0f243fbaf0d7e640049434d",
- "style": "IPY_MODEL_41148a48fcaa4fe9981b346fe24ff07d",
- "value": true
- }
- },
- "6b7180b6ee9d421384c09afd927a4580": {
- "model_module": "@jupyter-widgets/base",
- "model_module_version": "2.0.0",
- "model_name": "LayoutModel",
- "state": {}
- },
- "71a66b01cd45403d9ff73722f2cf9732": {
- "model_module": "@jupyter-widgets/base",
- "model_module_version": "2.0.0",
- "model_name": "LayoutModel",
- "state": {}
- },
- "75ff673da66b49e999155c6242f8b459": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "HBoxModel",
+ "model_name": "HTMLStyleModel",
"state": {
- "children": [
- "IPY_MODEL_79d6b54ce8cf4531976311837c0bb236",
- "IPY_MODEL_03f15d4d50144b568fe152f3adc6ce91",
- "IPY_MODEL_3dc198d047ff49b2b94c0ca00e0764b0"
- ],
- "layout": "IPY_MODEL_71a66b01cd45403d9ff73722f2cf9732"
+ "description_width": "",
+ "font_size": null,
+ "text_color": null
}
},
- "79d6b54ce8cf4531976311837c0bb236": {
+ "113d72e014ab4472aa85c0dca2606acf": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
"model_name": "HTMLModel",
"state": {
- "layout": "IPY_MODEL_6b7180b6ee9d421384c09afd927a4580",
- "style": "IPY_MODEL_d306a093913b4fdeab1342510371a25c",
+ "layout": "IPY_MODEL_3d8efd16695a495f8bf7a0fba53f0a77",
+ "style": "IPY_MODEL_4d73b055fe2c41328c0a11315dc28328",
"value": "100%"
}
},
- "7cdbc422923b4949826ca526db3e66ca": {
- "model_module": "@jupyter-widgets/controls",
- "model_module_version": "2.0.0",
- "model_name": "ProgressStyleModel",
- "state": {
- "description_width": ""
- }
- },
- "88a44ec79144449680486f5dcd894a13": {
- "model_module": "@jupyter-widgets/base",
- "model_module_version": "2.0.0",
- "model_name": "LayoutModel",
- "state": {}
- },
- "ac1ce9b1698c4d70a53be05fc968b129": {
- "model_module": "@jupyter-widgets/base",
- "model_module_version": "2.0.0",
- "model_name": "LayoutModel",
- "state": {}
- },
- "ad0801af5abf426fa62df9f468027059": {
+ "3d8efd16695a495f8bf7a0fba53f0a77": {
"model_module": "@jupyter-widgets/base",
"model_module_version": "2.0.0",
"model_name": "LayoutModel",
"state": {}
},
- "d306a093913b4fdeab1342510371a25c": {
+ "4d73b055fe2c41328c0a11315dc28328": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
"model_name": "HTMLStyleModel",
@@ -608,63 +504,53 @@
"text_color": null
}
},
- "d3f3f6f236074ca2864ddc82a63508d6": {
+ "56fe25f092ce482cb2f4b8451f7a74c3": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
- "model_name": "HTMLStyleModel",
+ "model_name": "ProgressStyleModel",
"state": {
- "description_width": "",
- "font_size": null,
- "text_color": null
+ "description_width": ""
}
},
- "da2d8b94c11d4f1b829d860752f93a24": {
+ "62a30ad106cc48298cfd61f7a8650b9c": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
- "model_name": "VBoxModel",
+ "model_name": "HTMLModel",
"state": {
- "_dom_classes": [
- "widget-interact"
- ],
- "children": [
- "IPY_MODEL_63c7174727a74285aa4062710c12cac5",
- "IPY_MODEL_6828523d6ae84a1a9ad0e3847309396f",
- "IPY_MODEL_f0213e6cf1604bcbbddac1dada35dcd1",
- "IPY_MODEL_18c708340e8244e0b54a42d0220a2de8"
- ],
- "layout": "IPY_MODEL_e6e16f60d53e4e7ea2b21795c65d4162"
+ "layout": "IPY_MODEL_0c2cba877a364f27ac1d6c656b93f196",
+ "style": "IPY_MODEL_0d93f49265534e17b8dcedd7616a5c8d",
+ "value": " 21/21 [00:00<00:00, 203.73it/s]"
}
},
- "e6e16f60d53e4e7ea2b21795c65d4162": {
- "model_module": "@jupyter-widgets/base",
- "model_module_version": "2.0.0",
- "model_name": "LayoutModel",
- "state": {}
- },
- "f0213e6cf1604bcbbddac1dada35dcd1": {
+ "c7b006db880344bfb5fc63abd10c08e3": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
- "model_name": "CheckboxModel",
+ "model_name": "FloatProgressModel",
"state": {
- "description": "show_atomIDs",
- "disabled": false,
- "layout": "IPY_MODEL_33bac88400ff46a38a7f88a9e78b0986",
- "style": "IPY_MODEL_3bd2dcb507f54462acf546d1d07f33ef",
- "value": true
+ "bar_style": "success",
+ "layout": "IPY_MODEL_0cfcf01e6ce4478bb9a55882a14dfd3f",
+ "max": 21,
+ "style": "IPY_MODEL_56fe25f092ce482cb2f4b8451f7a74c3",
+ "value": 21
}
},
- "f0d3a159d0f243fbaf0d7e640049434d": {
+ "d57c25c1d7454808b5d221d8d2d94772": {
"model_module": "@jupyter-widgets/base",
"model_module_version": "2.0.0",
"model_name": "LayoutModel",
"state": {}
},
- "fbe6aa513ecd45b6989fd84ffdd8ec4a": {
+ "ec52d6042daa4d708dfad762225ff5b2": {
"model_module": "@jupyter-widgets/controls",
"model_module_version": "2.0.0",
- "model_name": "DescriptionStyleModel",
+ "model_name": "HBoxModel",
"state": {
- "description_width": ""
+ "children": [
+ "IPY_MODEL_113d72e014ab4472aa85c0dca2606acf",
+ "IPY_MODEL_c7b006db880344bfb5fc63abd10c08e3",
+ "IPY_MODEL_62a30ad106cc48298cfd61f7a8650b9c"
+ ],
+ "layout": "IPY_MODEL_d57c25c1d7454808b5d221d8d2d94772"
}
}
},