From 0538a20cf0dc653a659207cd7f3db95f4b4e5043 Mon Sep 17 00:00:00 2001
From: maclandrol <emmanuel.noutahi@hotmail.ca>
Date: Thu, 12 Sep 2024 14:36:45 -0400
Subject: [PATCH] clean up docs a bit - keep verbose in tutorial, but decrease
 logging level

---
 docs/tutorials/design-with-safe.ipynb | 17954 ++++++++++++------------
 safe/_pattern.py                      |    36 +-
 safe/sample.py                        |     4 +-
 3 files changed, 9131 insertions(+), 8863 deletions(-)

diff --git a/docs/tutorials/design-with-safe.ipynb b/docs/tutorials/design-with-safe.ipynb
index 56a4893..ab2502d 100644
--- a/docs/tutorials/design-with-safe.ipynb
+++ b/docs/tutorials/design-with-safe.ipynb
@@ -11,23 +11,36 @@
    "outputs": [],
    "source": [
     "%load_ext autoreload\n",
-    "%autoreload 2\n"
+    "%autoreload 2"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": 2,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[1]"
+      ]
+     },
+     "execution_count": 2,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
     "import os\n",
-    "\n",
+    "import sys\n",
     "\n",
     "os.environ[\"TOKENIZERS_PARALLELISM\"] = \"false\"\n",
     "\n",
-    "\n",
     "import safe as sf\n",
-    "import datamol as dm\n"
+    "import datamol as dm\n",
+    "from safe.sample import logger\n",
+    "# clean logger a bit\n",
+    "logger.configure(handlers=[{\"sink\": sys.stdout, \"level\": \"INFO\"}])\n"
    ]
   },
   {
@@ -240,7 +253,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "32956cd51c834efb9a2d8d659df0051f",
+       "model_id": "826ab5b65c0243edb6ad4dc4e4696556",
        "version_major": 2,
        "version_minor": 0
       },
@@ -258,18 +271,24 @@
       "/Users/emmanuel.noutahi/miniconda3/envs/safe/lib/python3.12/site-packages/transformers/tokenization_utils_base.py:1601: FutureWarning: `clean_up_tokenization_spaces` was not set. It will be set to `True` by default. This behavior will be depracted in transformers v4.45, and will be then set to `False` by default. For more details check this issue: https://github.com/huggingface/transformers/issues/31884\n",
       "  warnings.warn(\n",
       "/Users/emmanuel.noutahi/miniconda3/envs/safe/lib/python3.12/site-packages/transformers/generation/configuration_utils.py:615: UserWarning: `num_beams` is set to 1. However, `early_stopping` is set to `True` -- this flag is only used in beam-based generation modes. You should set `num_beams>1` or unset `early_stopping`.\n",
-      "  warnings.warn(\n",
-      "\u001b[32m2024-09-11 15:59:20.886\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mde_novo_generation\u001b[0m:\u001b[36m755\u001b[0m - \u001b[1mAfter sanitization, 11 / 12 (91.67 %) generated molecules are valid !\u001b[0m\n"
+      "  warnings.warn(\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\u001b[32m2024-09-12 14:35:07.152\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mde_novo_generation\u001b[0m:\u001b[36m760\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %) generated molecules are valid !\u001b[0m\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['CC(C)(C)NC(=O)N1CC[NH+](Cc2cccc(SC(F)(F)F)c2)CC1',\n",
-       " 'Cc1nc(C2CC2)ccc1C(=O)O[C@@H](C)C(=O)c1ccc(CC(C)C)cc1',\n",
-       " 'C[NH+]1Cc2ccccc2[C@H]1C(=O)NCCc1nnc2ccc(C(F)(F)F)cn12',\n",
-       " 'C[NH+]1CCC[C@]2(CCC[NH+](C[C@@H]3CCC=CO3)C2)C1',\n",
-       " 'Cc1nscc1C(=O)N1CC[C@@H](CNc2ccnc(C#N)n2)C1']"
+       "['CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)N3C[C@H]4COC[C@@H](C3)[C@H]4NC(=O)C3(C)COC3)C[C@@H]2C1',\n",
+       " 'C[C@@H](N=C(O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1',\n",
+       " 'N#Cc1ccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)CCc2cn[nH]n2)nc1',\n",
+       " 'CC(C)c1occc1C(=O)N1CC[C@@H](CNc2cnc(C#N)cn2)C1',\n",
+       " 'C=C(Cl)CN(Cc1ccco1)C(=O)NCc1ccccc1CNC(=O)OC(C)(C)C']"
       ]
      },
      "execution_count": 5,
@@ -294,814 +313,955 @@
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 468.3,136.4 L 454.5,115.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 133.6,302.2 L 133.8,291.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 678.9,319.1 L 653.6,316.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 653.6,316.7 L 638.9,337.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 649.3,316.3 L 637.1,333.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 638.9,337.4 L 613.7,335.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 613.7,335.0 L 603.1,311.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 616.2,331.4 L 607.5,312.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 603.1,311.9 L 577.9,309.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 577.9,309.5 L 571.3,317.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 571.3,317.0 L 564.7,324.5\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 573.2,309.1 L 567.5,315.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 567.5,315.5 L 561.8,322.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 557.5,327.0 L 541.4,320.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 538.2,314.0 L 539.2,303.6\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 539.2,303.6 L 540.2,293.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 542.0,314.4 L 542.9,305.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 542.9,305.4 L 543.7,296.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 540.2,293.2 L 521.2,276.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 521.2,276.4 L 524.4,251.2 L 528.1,252.0 Z\" style=\"fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
-       "<path class=\"bond-10 atom-9 atom-11\" d=\"M 521.2,276.4 L 511.2,279.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-9 atom-11\" d=\"M 511.2,279.8 L 501.3,283.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 493.0,280.9 L 485.6,274.3\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 485.6,274.3 L 478.1,267.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 479.8,269.2 L 481.9,258.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 481.9,258.5 L 484.1,247.8\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 476.1,268.4 L 478.2,257.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 478.2,257.8 L 480.4,247.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-14 atom-12\" d=\"M 454.1,275.8 L 478.6,265.5 L 478.1,267.7 Z\" style=\"fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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-       "<path class=\"bond-15 atom-15 atom-16\" d=\"M 435.1,259.1 L 411.0,267.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-18 atom-18 atom-19\" d=\"M 424.1,313.2 L 422.1,323.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 1084.4,351.5 L 1087.4,341.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 1087.4,341.5 L 1090.4,331.6\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 1088.2,323.4 L 1081.3,316.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 1081.3,316.0 L 1074.4,308.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-1 atom-3\" d=\"M 1095.3,326.3 L 1105.9,323.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-4 atom-3 atom-5\" d=\"M 1116.4,321.4 L 1123.8,297.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 1123.8,297.1 L 1106.4,278.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 1125.0,292.9 L 1110.7,277.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 1106.4,278.6 L 1113.7,254.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 1113.7,254.3 L 1138.4,248.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 1138.4,248.5 L 1155.8,267.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 1155.8,267.0 L 1166.3,264.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 1166.3,264.5 L 1176.9,262.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 1184.0,265.0 L 1190.9,272.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 1200.0,279.2 L 1196.8,289.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 1196.8,289.6 L 1193.7,300.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-11 atom-13\" d=\"M 1197.8,279.7 L 1208.4,277.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-11 atom-13\" d=\"M 1208.4,277.2 L 1219.0,274.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 1226.1,277.7 L 1233.0,285.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-14 atom-14 atom-15\" d=\"M 1239.9,292.4 L 1264.6,286.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-15 atom-15 atom-16\" d=\"M 1264.6,286.6 L 1274.4,263.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-15 atom-15 atom-16\" d=\"M 1269.2,285.5 L 1276.8,267.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-16 atom-16 atom-17\" d=\"M 1274.4,263.2 L 1299.7,265.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-17 atom-17 atom-18\" d=\"M 1299.7,265.3 L 1305.5,290.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 62.6,518.0 L 71.7,522.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 71.7,522.9 L 80.8,527.8\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 89.1,527.5 L 97.8,522.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 106.5,516.7 L 105.8,491.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 105.8,491.4 L 127.4,478.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 127.4,478.0 L 149.7,490.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 149.7,490.1 L 150.4,515.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 150.4,515.4 L 160.0,520.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 160.0,520.6 L 169.6,525.8\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 168.6,531.2 L 165.1,537.8\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-7 atom-9\" d=\"M 176.8,523.9 L 180.4,517.3\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-9 atom-7 atom-10\" d=\"M 175.9,529.1 L 183.7,533.3\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 392.8,495.3 L 412.6,511.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 412.6,511.3 L 422.3,507.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 440.4,505.5 L 448.2,511.8\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 483.6,484.0 L 507.3,474.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 507.3,474.9 L 527.0,490.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 527.0,490.9 L 550.7,481.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 552.4,483.1 L 554.1,472.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 554.1,472.4 L 555.8,461.6\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 548.6,482.5 L 550.3,471.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"bond-20 atom-18 atom-21\" d=\"M 1324.7,542.3 L 1334.9,537.8\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"bond-23 atom-7 atom-24\" d=\"M 1218.1,528.3 L 1212.2,536.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-24 atom-24 atom-25\" d=\"M 1212.2,536.4 L 1186.6,533.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-25 atom-25 atom-4\" d=\"M 1186.6,533.8 L 1176.1,510.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"note\" d=\"M 1266.5 452.8 Q 1266.5 453.5, 1266.3 454.1 Q 1266.1 454.7, 1265.7 455.4 L 1265.4 455.2 Q 1265.7 454.6, 1265.9 454.0 Q 1266.1 453.5, 1266.1 452.8 Q 1266.1 452.1, 1265.9 451.5 Q 1265.7 451.0, 1265.4 450.4 L 1265.7 450.2 Q 1266.1 450.9, 1266.3 451.5 Q 1266.5 452.1, 1266.5 452.8 \" fill=\"#000000\"/>\n",
        "</svg>"
       ],
       "text/plain": [
@@ -1204,7 +1364,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5bcd02aea6c741a48c2c2d86d4dcaf00",
+       "model_id": "901c4c3ae2884c828d2c37792394a2b8",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1216,10 +1376,10 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 15:59:35.121\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m635\u001b[0m - \u001b[1mAfter sanitization, 23 / 24 (95.83 %)  generated molecules are valid !\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:21.081\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m635\u001b[0m - \u001b[1mAfter sanitization, 23 / 24 (95.83 %)  generated molecules are valid !\u001b[0m\n"
      ]
     }
    ],
@@ -1246,2567 +1406,2405 @@
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-       "<path class=\"bond-23 atom-23 atom-0\" d=\"M 125.7,339.6 L 118.2,336.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-8 atom-4\" d=\"M 110.3,261.5 L 111.8,269.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-8 atom-4\" d=\"M 111.8,269.4 L 113.3,277.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-8 atom-4\" d=\"M 107.4,262.0 L 108.7,268.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-8 atom-4\" d=\"M 108.7,268.9 L 110.0,275.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-25 atom-22 atom-9\" d=\"M 152.0,333.2 L 150.4,313.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-26 atom-19 atom-14\" d=\"M 232.7,277.3 L 234.3,296.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path d=\"M 118.1,335.6 L 118.2,336.0 L 118.5,336.2\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 448.2,238.1 L 467.6,234.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 450.4,240.7 L 466.4,238.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 484.4,286.9 L 480.1,298.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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@@ -3930,115 +3928,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/Users/emmanuel.noutahi/miniconda3/envs/safe/lib/python3.12/site-packages/transformers/tokenization_utils_base.py:1601: FutureWarning: `clean_up_tokenization_spaces` was not set. It will be set to `True` by default. This behavior will be depracted in transformers v4.45, and will be then set to `False` by default. For more details check this issue: https://github.com/huggingface/transformers/issues/31884\n",
-      "  warnings.warn(\n"
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-       "  0%|          | 0/1 [00:00<?, ?it/s]"
-      ]
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-    {
-     "data": {
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-     },
-     "metadata": {},
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-    {
-     "data": {
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-       "  0%|          | 0/1 [00:00<?, ?it/s]"
-      ]
-     },
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-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
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-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/1 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:28.583\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "9dc1cb15011f46efbadefd34c13cc9d3",
+       "model_id": "c51da94bb6244f87850a1ec5e1c489d8",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4049,20 +3945,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:28.588\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "0055673bf7d047ccb84b202ba9fdf908",
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        "version_major": 2,
        "version_minor": 0
       },
@@ -4073,18 +3959,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "/Users/emmanuel.noutahi/miniconda3/envs/safe/lib/python3.12/site-packages/transformers/generation/configuration_utils.py:615: UserWarning: `num_beams` is set to 1. However, `early_stopping` is set to `True` -- this flag is only used in beam-based generation modes. You should set `num_beams>1` or unset `early_stopping`.\n",
-      "  warnings.warn(\n"
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     {
      "data": {
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-       "model_id": "4e2039c0ba1344ca998ba85d7585a114",
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        "version_major": 2,
        "version_minor": 0
       },
@@ -4095,20 +3973,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:29.287\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
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-       "model_id": "aaee31ce945b4665ba418e2fabff1665",
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        "version_major": 2,
        "version_minor": 0
       },
@@ -4122,7 +3990,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "dbc593b517424e91afd439c0bcb42aa9",
+       "model_id": "da27544a507c48639500821b548971a9",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4133,20 +4001,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:30.851\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b07b27394cb447708d068b2f480cd4ea",
+       "model_id": "fe42b414ea2d43c483ee667078dd2d84",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4157,20 +4015,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:30.855\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
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-       "model_id": "46bd9160c8f8431cbdaee474e260e7d7",
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        "version_minor": 0
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@@ -4184,7 +4032,7 @@
     {
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        "version_minor": 0
       },
@@ -4198,45 +4046,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
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-      },
-      "text/plain": [
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-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:33.019\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
-    {
-     "data": {
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-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b01af3b505b94644be051a123abc8b3b",
+       "model_id": "0e5ae5cacaaf4cfb9dc09e759ac8ade9",
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        "version_minor": 0
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@@ -4250,7 +4060,7 @@
     {
      "data": {
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-       "model_id": "2e7b3a2fac6f4379ac5d9c572368c246",
+       "model_id": "f40698c0aa114c9f93551be93ea2fdaf",
        "version_major": 2,
        "version_minor": 0
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@@ -4264,7 +4074,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c55f0a23e05244a9bcedfa421c5e9087",
+       "model_id": "5c5fcd44d40041c48ad8aeba98da3579",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4278,7 +4088,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "047d1d440007486ab1076ac3bc6556c0",
+       "model_id": "b1abc0aea7054fcc9ac68d16dc46e2e5",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4289,20 +4099,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:36.471\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
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-       "model_id": "a2e675aa29864fdbaeba1153f1bbc00e",
+       "model_id": "5a0a24dbf8a148b88d6124e339d0be0c",
        "version_major": 2,
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@@ -4313,20 +4113,10 @@
      "metadata": {},
      "output_type": "display_data"
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "\u001b[32m2024-09-11 16:28:36.475\u001b[0m | \u001b[31m\u001b[1mERROR   \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_completion\u001b[0m:\u001b[36m927\u001b[0m - \u001b[31m\u001b[1mPython argument types in\n",
-      "    rdkit.Chem.rdmolops.FindPotentialStereo(NoneType)\n",
-      "did not match C++ signature:\n",
-      "    FindPotentialStereo(RDKit::ROMol {lvalue} mol, bool cleanIt=False, bool flagPossible=True)\u001b[0m\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b5ba5dafc28e4b6f8d21e866eae49d5c",
+       "model_id": "4b5ffdde3edc4b069fb9f1891bab8068",
        "version_major": 2,
        "version_minor": 0
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@@ -4338,10 +4128,10 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 16:28:46.773\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mpattern_decoration\u001b[0m:\u001b[36m717\u001b[0m - \u001b[1mAfter sanitization, 24 / 50 (48.00%) generated molecules are valid!\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:42.532\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mpattern_decoration\u001b[0m:\u001b[36m719\u001b[0m - \u001b[1mAfter sanitization, 27 / 50 (54.00%) generated molecules are valid!\u001b[0m\n"
      ]
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     {
@@ -4350,2134 +4140,2184 @@
        "<svg xmlns=\"http://www.w3.org/2000/svg\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:xlink=\"http://www.w3.org/1999/xlink\" version=\"1.1\" baseProfile=\"full\" xml:space=\"preserve\" width=\"1400px\" height=\"600px\" viewBox=\"0 0 1400 600\">\n",
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+       "<path d=\"M 1165.9,522.8 L 1165.9,524.2 L 1165.7,525.6 L 1165.3,526.9 L 1164.7,528.2 L 1163.8,529.3 L 1162.8,530.2 L 1161.7,531.0 L 1160.4,531.6 L 1159.1,532.0 L 1157.7,532.1 L 1156.3,532.1 L 1154.9,531.8 L 1153.6,531.2 L 1152.4,530.5 L 1151.4,529.6 L 1150.5,528.5 L 1149.8,527.3 L 1149.3,525.9 L 1149.1,524.6\" style=\"fill:none;stroke:#FF80B5;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
        "</svg>"
       ],
       "text/plain": [
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 25,
+     "execution_count": 11,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -6571,7 +6411,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "70f10c67d07c493e9e5d3bec03e7bd9d",
+       "model_id": "384695bcb00e4615b45e02cfcfbbf63b",
        "version_major": 2,
        "version_minor": 0
       },
@@ -6583,27 +6423,27 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 15:59:51.548\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36msuper_structure\u001b[0m:\u001b[36m589\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:44.980\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36msuper_structure\u001b[0m:\u001b[36m589\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['N#Cc1ncc2cc([N+](=O)[O-])cc(C#N)c2n1',\n",
-       " 'OCc1cc(C(F)(F)F)cc2cnc(OC(F)(F)F)nc12',\n",
-       " 'O=C([O-])c1cc(C(F)(F)F)c2nc(C(F)(F)F)ncc2c1',\n",
-       " 'N#Cc1cc([N+](=O)[O-])c2nc(C(=O)[O-])ncc2c1',\n",
-       " 'NCCS(=O)(=O)c1cc(C(F)(F)F)cc2cnc([N+](=O)[O-])nc12',\n",
-       " 'NC(=O)c1cc(C(N)=O)c2nc(NCCCCCO)ncc2c1',\n",
-       " 'NS(=O)(=O)c1cc([N+](=O)[O-])cc2cnc([N+](=O)[O-])nc12',\n",
-       " 'NC(=O)c1cc(CO)cc2cnc(NC(=O)C=CC(=O)[O-])nc12',\n",
-       " 'N#Cc1cc(C#N)c2nc(C(F)(F)C(F)(F)F)ncc2c1',\n",
-       " 'N#Cc1cc(C#N)c2nc(C(F)(F)C(F)(F)F)ncc2c1',\n",
-       " 'OC[C@H](CC(F)(F)F)Nc1ncc2cc(C(F)(F)F)cc(C(F)(F)F)c2n1',\n",
-       " 'N#Cc1cc(C#N)c2nc(C(F)(F)C(F)(F)C(F)(F)F)ncc2c1']"
+       "['NC=Nc1nc(C(N)=O)c2cc([N+](=O)[O-])ccc2n1',\n",
+       " 'N#CCCNc1ccc2nc(C(N)=O)nc(C(N)=O)c2c1',\n",
+       " 'FC(F)(F)c1ccc2nc(C(F)(F)F)nc(C(F)(F)F)c2c1',\n",
+       " 'FC(F)COCCNc1ccc2nc(C(F)(F)F)nc(C(F)(F)F)c2c1',\n",
+       " 'NC=Nc1nc(/C=C/N)c2cc(S(N)(=O)=O)ccc2n1',\n",
+       " 'O=[N+]([O-])c1ccc2nc(C(F)F)nc(N=S)c2c1',\n",
+       " 'NC(=S)c1ccc2ncnc(N=CCC(F)(F)F)c2c1',\n",
+       " 'N#CNc1nc(C(F)(F)C(F)(F)F)c2cc(C(F)(F)F)ccc2n1',\n",
+       " 'OCc1nc(NCCCC(F)(F)F)nc2ccc(C(F)(F)F)cc12',\n",
+       " 'O[C@H](CCNc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)C(F)(F)F',\n",
+       " 'O=C([O-])C(F)(F)C(F)(F)C(=O)Nc1nc(CO)c2cc(C(F)(F)F)ccc2n1',\n",
+       " 'N#C[C@@H](Nc1nc(C(F)(F)F)c2cc(C(=O)[O-])ccc2n1)C(N)=O']"
       ]
      },
      "execution_count": 13,
@@ -6635,793 +6475,823 @@
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-       "<path class=\"bond-18 atom-16 atom-19\" d=\"M 1326.8,484.7 L 1328.9,473.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-19 atom-9 atom-20\" d=\"M 1247.3,469.8 L 1243.7,459.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-22 atom-22 atom-23\" d=\"M 1191.3,463.5 L 1169.4,459.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-23 atom-23 atom-2\" d=\"M 1167.8,455.0 L 1150.3,475.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-22 atom-7\" d=\"M 1194.3,460.0 L 1203.3,485.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"atom-0\" d=\"M 1095.6 461.8 L 1098.1 465.8 Q 1098.3 466.2, 1098.7 466.9 Q 1099.1 467.7, 1099.2 467.7 L 1099.2 461.8 L 1100.2 461.8 L 1100.2 469.4 L 1099.1 469.4 L 1096.4 465.0 Q 1096.1 464.5, 1095.8 463.9 Q 1095.5 463.3, 1095.4 463.1 L 1095.4 469.4 L 1094.4 469.4 L 1094.4 461.8 L 1095.6 461.8 \" fill=\"#0000FF\"/>\n",
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+       "<path class=\"bond-14 atom-14 atom-15\" d=\"M 1311.6,457.2 L 1315.2,447.7\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-15 atom-14 atom-16\" d=\"M 1310.1,466.4 L 1316.0,473.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-15 atom-14 atom-16\" d=\"M 1316.0,473.5 L 1321.8,480.7\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-16 atom-13 atom-17\" d=\"M 1286.4,470.3 L 1271.2,451.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-17 atom-17 atom-18\" d=\"M 1271.2,451.7 L 1247.6,455.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-17 atom-17 atom-18\" d=\"M 1269.8,455.6 L 1250.2,458.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-18 atom-18 atom-19\" d=\"M 1247.6,455.6 L 1239.1,478.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-19 atom-19 atom-20\" d=\"M 1239.1,478.0 L 1229.0,479.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-19 atom-19 atom-20\" d=\"M 1229.0,479.7 L 1218.9,481.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-19 atom-19 atom-20\" d=\"M 1237.7,481.9 L 1228.6,483.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-19 atom-19 atom-20\" d=\"M 1228.6,483.4 L 1219.4,484.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-20 atom-2 atom-21\" d=\"M 1168.2,489.7 L 1176.6,467.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-21 atom-21 atom-22\" d=\"M 1176.6,467.3 L 1170.7,460.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-21 atom-21 atom-22\" d=\"M 1170.7,460.1 L 1164.8,452.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-22 atom-21 atom-23\" d=\"M 1175.9,469.2 L 1186.3,467.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-22 atom-21 atom-23\" d=\"M 1186.3,467.5 L 1196.7,465.8\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-22 atom-21 atom-23\" d=\"M 1175.3,465.7 L 1185.7,464.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-22 atom-21 atom-23\" d=\"M 1185.7,464.0 L 1196.1,462.3\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-23 atom-20 atom-4\" d=\"M 1213.9,486.1 L 1210.5,495.2\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-23 atom-20 atom-4\" d=\"M 1210.5,495.2 L 1207.0,504.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-24 atom-19 atom-11\" d=\"M 1239.1,478.0 L 1254.3,496.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path d=\"M 1168.5,490.1 L 1168.2,489.7 L 1168.6,488.6\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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+       "<path class=\"note\" d=\"M 1167.9 497.7 Q 1167.9 498.4, 1167.7 499.0 Q 1167.5 499.5, 1167.1 500.1 L 1166.8 500.0 Q 1167.1 499.4, 1167.3 498.9 Q 1167.4 498.4, 1167.4 497.7 Q 1167.4 497.1, 1167.3 496.5 Q 1167.1 496.0, 1166.8 495.5 L 1167.1 495.3 Q 1167.5 495.9, 1167.7 496.5 Q 1167.9 497.0, 1167.9 497.7 \" fill=\"#000000\"/>\n",
        "</svg>"
       ],
       "text/plain": [
@@ -7499,7 +7369,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "1119ca85d5ea415cbeeb74d7322446e0",
+       "model_id": "0742ed822d1c4f9ebe3f39fd96e0974f",
        "version_major": 2,
        "version_minor": 0
       },
@@ -7511,27 +7381,26 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 15:59:54.387\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m635\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:47.217\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m635\u001b[0m - \u001b[1mAfter sanitization, 11 / 12 (91.67 %)  generated molecules are valid !\u001b[0m\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['C1CCN(C2CO2)CC1.CN=C(C)O.CO.CO',\n",
-       " 'Fn1cccc1.S=C=NCCCN1CCCCC1',\n",
-       " 'N[C@H](CCCCCCC(=O)N1CCCCC1)C(F)(F)F',\n",
-       " 'C1CCCN(CCCN2CCCCC2)CC1',\n",
-       " 'C1CCN(CC2CCN2)CC1.Cl.Cl',\n",
-       " 'CCCCCCCCCCCCCCC1=C(O)CC(CCCCCCCCCCCCCCCCNC)CC1=O.N#CCN1CCCCC1',\n",
-       " 'N#CC(C(=O)N1CCCCC1)=C(O)CCCC(=O)[O-]',\n",
-       " 'O=C(CCC(F)(F)F)OCCCNC(=O)N1CCCCC1',\n",
-       " 'O=C([O-])C=CC[S@+]([O-])CCC(=O)N1CCCCC1',\n",
-       " 'O=C([O-])CCCCCCCNS(=O)(=O)CCC(=O)N1CCCCC1',\n",
-       " 'C1CCN(C2CCCOC2)CC1.Cl.O=P(O)(O)O',\n",
-       " 'NC(=O)CCCCC(=O)N1CCCCC1']"
+       "['O=S(=O)([O-])CCCCCCCCCN1CCCCC1.[Na+]',\n",
+       " 'O=C(c1n[nH]nc1N1CCCCC1)N1CCCCC1',\n",
+       " 'C1CCN(CC2CCCNCC2)CC1',\n",
+       " 'C1CCN([C@H]2CNCCO2)CC1.Cl.Cl.Cl',\n",
+       " 'C1CCN(C2CCC2)CC1.N=c1ncc(C(F)(F)F)n[nH]1',\n",
+       " 'Cl.N=C(O)C(N)CN1CCCCC1',\n",
+       " 'O=C(NCCSC(F)(F)F)[C@@H](CCC(F)(F)F)N1CCCCC1',\n",
+       " 'C1CCN(CCNC2CCCNCC2)CC1',\n",
+       " 'O=C(NCCN(CC(=O)N1CCCCC1)CC(F)F)C(F)F',\n",
+       " 'CC(CF)(CF)NS(=O)(=O)CCCS(=O)(=O)N1CCCCC1',\n",
+       " 'O=C1CCCCN1CCN1CCCCC1']"
       ]
      },
      "execution_count": 16,
@@ -7565,669 +7434,562 @@
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        "<!-- END OF HEADER -->\n",
        "<rect style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"1400.0\" height=\"600.0\" x=\"0.0\" y=\"0.0\"> </rect>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 184.8,116.2 L 179.4,125.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 179.4,125.5 L 168.7,125.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 168.7,125.5 L 166.8,122.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 166.8,122.1 L 164.8,118.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 161.4,116.2 L 157.0,116.2\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 157.0,116.2 L 152.7,116.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 152.7,116.2 L 143.4,121.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 143.4,121.6 L 143.4,117.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-9 atom-10\" d=\"M 150.1,89.1 L 153.7,87.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-9 atom-10 atom-11\" d=\"M 161.3,84.9 L 164.9,87.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-12 atom-14 atom-15\" d=\"M 191.9,116.2 L 196.1,116.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-13 atom-16 atom-17\" d=\"M 159.5,76.7 L 163.7,76.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-16 atom-17\" d=\"M 163.7,76.7 L 167.9,76.7\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-14 atom-8 atom-0\" d=\"M 179.4,107.0 L 184.8,116.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-15 atom-6 atom-4\" d=\"M 145.7,112.2 L 149.2,114.2\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 547.5,114.0 L 543.9,114.0\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-13 atom-4 atom-14\" d=\"M 1206.8,92.8 L 1203.4,90.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-4 atom-14\" d=\"M 1203.4,90.4 L 1200.1,88.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-14 atom-14 atom-15\" d=\"M 1200.1,88.0 L 1189.8,90.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 148.0,313.0 L 148.7,302.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 148.7,302.4 L 158.3,297.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 158.3,297.6 L 161.8,299.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 169.2,302.5 L 173.0,300.6\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 173.0,300.6 L 176.8,298.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 176.8,298.8 L 185.7,304.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 185.7,304.7 L 187.8,315.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 187.8,315.2 L 198.3,313.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 198.3,313.0 L 197.5,309.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 197.5,309.0 L 196.7,305.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-8 atom-3 atom-9\" d=\"M 167.1,306.0 L 166.8,310.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-8 atom-3 atom-9\" d=\"M 166.8,310.1 L 166.5,314.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 166.5,314.2 L 157.0,318.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-0\" d=\"M 157.0,318.9 L 148.0,313.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-8 atom-5\" d=\"M 194.2,302.9 L 190.0,303.8\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-8 atom-5\" d=\"M 190.0,303.8 L 185.7,304.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path d=\"M 148.1,312.5 L 148.0,313.0 L 148.5,313.3\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
-       "<path d=\"M 148.7,302.9 L 148.7,302.4 L 149.2,302.1\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 367.5,303.8 L 376.4,309.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"atom-9\" d=\"M 909.7 480.6 L 912.2 484.7 Q 912.5 485.1, 912.9 485.9 Q 913.3 486.6, 913.3 486.6 L 913.3 480.6 L 914.4 480.6 L 914.4 488.4 L 913.3 488.4 L 910.5 483.9 Q 910.2 483.3, 909.9 482.7 Q 909.5 482.1, 909.4 481.9 L 909.4 488.4 L 908.4 488.4 L 908.4 480.6 L 909.7 480.6 \" fill=\"#0000FF\"/>\n",
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@@ -8343,7 +8105,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e4facca1f30f4081865b974c88a79352",
+       "model_id": "a7d131e58d4c4242958cb374202e9039",
        "version_major": 2,
        "version_minor": 0
       },
@@ -8355,10 +8117,10 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 15:59:57.753\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m490\u001b[0m - \u001b[1mAfter sanitization, 6 / 12 (50.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:52.033\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m490\u001b[0m - \u001b[1mAfter sanitization, 8 / 12 (66.67 %)  generated molecules are valid !\u001b[0m\n"
      ]
     },
     {
@@ -8367,410 +8129,566 @@
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-       "<path class=\"bond-9 atom-8 atom-10\" d=\"M 175.3,100.2 L 200.3,110.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 200.3,110.1 L 225.3,120.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 201.8,106.3 L 226.8,116.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 198.8,113.8 L 223.9,123.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 225.3,120.0 L 250.4,129.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 250.4,129.9 L 259.0,123.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 507.2,180.8 L 524.5,173.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 528.9,167.4 L 530.4,156.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 598.3,127.2 L 594.1,117.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 1237.2,322.2 L 1236.3,334.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 1236.3,334.0 L 1235.3,345.8\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-11 atom-10 atom-12\" d=\"M 1235.1,323.2 L 1212.7,307.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 1212.7,307.7 L 1190.2,292.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 1210.3,311.1 L 1187.9,295.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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        "</svg>"
       ],
       "text/plain": [
@@ -8911,7 +8829,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "fb67900a14ba493a80945bed09586dc8",
+       "model_id": "1b8afd6a502249f2986975dac35c5509",
        "version_major": 2,
        "version_minor": 0
       },
@@ -8923,27 +8841,27 @@
      "output_type": "display_data"
     },
     {
-     "name": "stderr",
+     "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2024-09-11 16:00:02.509\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m490\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\u001b[32m2024-09-12 14:35:56.575\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m490\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['Brc1cccc(Nc2ncnc3ccc(CC4CCNCC(N5CCCCC5)C4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(C4CNCCC(CN5CCCCC5)C4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(C4CCN(N5CCCCC5)C4NC4CC4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(N4CCC(N5CCCCC5)C4NC4CC4)cc23)c1',\n",
-       " 'O=S(=O)(c1cccnc1)c1c(N=NN2CCCCC2)cnc2c(-c3ccc4ncnc(Nc5cccc(Br)c5)c4c3)noc12',\n",
-       " 'O=S(=O)(c1cccnc1)c1c(N=Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cnc2c(N3CCCCC3)noc12',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4ccc5nc(N6CCCCC6)[nH]c5c4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4nc5ccc(N6CCCCC6)cc5[nH]4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(C4CCC(N5CCCCC5)CC4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(C4CCC(N5CCCCC5)CC4)cc23)c1',\n",
-       " 'O=C(NC1CCC2C(CCCCCCCCC2c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1)C(=O)N1CCC(N2CCCCC2)CC1',\n",
-       " 'O=C(NC1CCC2C(CCCCCCCCC2N2CCCCC2)C1)C(=O)N1CCC(c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1']"
+       "['Brc1cccc(Nc2ncnc3ccc(-c4ccc5nc6c(-n7cccn7)ccc(-c7ccc(OCCCN8CCCCC8)cc7)c6nc5c4)cc23)c1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(CCCOc4ccc(-c5ccc(-n6cccn6)c6nc7ccc(N8CCCCC8)cc7nc56)cc4)cc23)c1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(-c4ccc5c(c4)c4c6ccccc6n(-c6cccc(N7CCCCC7)c6)c4n5-c4ccccc4)cc23)c1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(-c4cccc(-n5c6ccccc6c6c7cc(N8CCCCC8)ccc7n(-c7ccccc7)c65)c4)cc23)c1',\n",
+       " 'O=C(CN1CC=C(CCCN=c2[nH]n(C(=O)CN3CCCCC3)c3ncccc23)CC1)n1nc(-c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c2cccnc21',\n",
+       " 'O=C(CN1CC=C(CCCN=c2[nH]n(C(=O)Cc3ccc4ncnc(Nc5cccc(Br)c5)c4c3)c3ncccc23)CC1)n1nc(N2CCCCC2)c2cccnc21',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(Cc4ccc(-c5ccc(N6CCCCC6)cc5)cc4)cc23)c1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(-c4ccc(-c5ccc(CN6CCCCC6)cc5)cc4)cc23)c1',\n",
+       " 'O=C(NC1NNC2C1=CC=CC2CN1CCCCC1)c1ccc(-c2ccc3ncnc(Nc4cccc(Br)c4)c3c2)s1',\n",
+       " 'O=C(NC1NNC2C1=CC=CC2Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc(N2CCCCC2)s1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(N5CCCCC5)n4)cc23)c1',\n",
+       " 'Brc1cccc(Nc2ncnc3ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)N5CCCCC5)n4)cc23)c1']"
       ]
      },
      "execution_count": 21,
@@ -8975,1216 +8893,1568 @@
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 89.0,114.8 L 92.9,107.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 92.9,107.8 L 83.6,92.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 94.4,105.0 L 86.7,92.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 83.6,92.3 L 92.3,76.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 92.3,76.4 L 110.4,76.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 94.0,79.1 L 108.9,78.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 110.4,76.1 L 119.8,91.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 119.8,91.6 L 127.6,91.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 127.6,91.5 L 135.3,91.3\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 143.5,100.6 L 147.2,106.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 147.2,106.8 L 143.7,113.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 140.4,125.8 L 144.1,132.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 144.1,132.0 L 147.8,138.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 147.8,138.1 L 155.6,138.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 155.6,138.0 L 163.3,137.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 149.3,135.4 L 156.3,135.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 156.3,135.3 L 163.3,135.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 167.6,134.6 L 171.1,128.3\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 174.7,122.0 L 192.8,121.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 176.2,119.2 L 191.1,118.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 192.8,121.6 L 201.5,105.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 201.5,105.8 L 192.2,90.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 198.4,105.8 L 190.7,93.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-14 atom-14 atom-15\" d=\"M 192.2,90.3 L 200.9,74.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-15 atom-15 atom-16\" d=\"M 200.9,74.4 L 219.0,74.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-16 atom-16 atom-17\" d=\"M 219.0,74.1 L 226.6,57.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-17 atom-17 atom-18\" d=\"M 226.6,57.7 L 244.2,53.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-18 atom-18 atom-19\" d=\"M 244.2,53.3 L 250.1,57.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-19 atom-19 atom-20\" d=\"M 258.6,67.5 L 258.7,75.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-20 atom-20 atom-21\" d=\"M 258.9,82.4 L 244.9,94.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-21 atom-21 atom-22\" d=\"M 244.9,94.0 L 246.7,101.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-21 atom-21 atom-22\" d=\"M 246.7,101.2 L 248.5,108.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-22 atom-22 atom-23\" d=\"M 246.7,114.0 L 241.5,119.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-22 atom-22 atom-23\" d=\"M 241.5,119.1 L 236.2,124.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-23 atom-23 atom-24\" d=\"M 236.2,124.1 L 240.6,141.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-24 atom-24 atom-25\" d=\"M 240.6,141.7 L 258.0,146.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-25 atom-25 atom-26\" d=\"M 258.0,146.7 L 271.0,134.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-26 atom-26 atom-27\" d=\"M 271.0,134.1 L 266.7,116.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-27 atom-21 atom-28\" d=\"M 244.9,94.0 L 227.2,90.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-28 atom-14 atom-29\" d=\"M 192.2,90.3 L 174.1,90.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-29 atom-29 atom-30\" d=\"M 174.1,90.6 L 165.3,106.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-29 atom-29 atom-30\" d=\"M 175.7,93.3 L 168.5,106.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-30 atom-5 atom-31\" d=\"M 119.8,91.6 L 111.0,107.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-30 atom-5 atom-31\" d=\"M 116.6,91.7 L 109.4,104.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-31 atom-31 atom-1\" d=\"M 111.0,107.5 L 92.9,107.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-32 atom-30 atom-7\" d=\"M 165.3,106.5 L 147.2,106.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-33 atom-30 atom-11\" d=\"M 165.3,106.5 L 174.7,122.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-34 atom-28 atom-16\" d=\"M 227.2,90.3 L 219.0,74.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-35 atom-27 atom-22\" d=\"M 266.7,116.6 L 259.2,114.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-35 atom-27 atom-22\" d=\"M 259.2,114.4 L 251.8,112.3\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 615.9,82.0 L 611.6,87.7\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 611.6,87.7 L 607.4,93.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 607.4,93.4 L 614.5,110.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 605.5,95.9 L 611.4,109.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 614.5,110.1 L 603.6,124.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 603.6,124.6 L 585.7,122.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 585.7,122.4 L 578.5,105.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 578.5,105.8 L 570.8,104.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 570.8,104.8 L 563.1,103.9\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 559.2,100.5 L 556.3,93.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 553.4,87.0 L 557.7,81.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 562.9,69.3 L 560.0,62.6\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 557.1,55.8 L 549.4,54.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 549.4,54.9 L 541.7,54.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 555.3,58.4 L 548.3,57.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 548.3,57.5 L 541.4,56.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 536.8,56.9 L 532.6,62.5\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 532.6,62.5 L 528.3,68.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 528.3,68.2 L 510.3,66.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 526.4,70.7 L 511.6,68.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 510.3,66.1 L 499.5,80.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 499.5,80.5 L 506.6,97.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-16 atom-16 atom-17\" d=\"M 504.1,127.7 L 501.2,134.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-18 atom-18 atom-19\" d=\"M 479.3,148.9 L 464.8,138.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 142.3,279.7 L 137.3,282.9\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 137.3,282.9 L 132.3,286.1\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 140.9,277.4 L 135.8,280.6\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 135.8,280.6 L 130.8,283.8\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 126.3,286.6 L 121.3,289.9\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-2 atom-1 atom-3\" d=\"M 127.3,283.2 L 123.4,277.2\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 119.6,271.1 L 127.9,255.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 127.9,255.0 L 118.2,239.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 118.2,239.8 L 100.1,240.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 116.7,242.5 L 101.8,243.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 100.1,240.6 L 96.8,247.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 96.8,247.0 L 93.4,253.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 93.8,259.8 L 97.6,265.8\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 97.6,265.8 L 101.5,271.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 96.0,258.3 L 99.5,263.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 99.5,263.7 L 102.9,269.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-8 atom-1 atom-9\" d=\"M 131.4,289.7 L 135.2,295.6\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 139.0,301.6 L 130.6,317.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 130.6,317.7 L 122.9,318.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 122.9,318.0 L 115.1,318.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 112.1,322.3 L 107.0,332.0\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 109.7,321.0 L 104.6,330.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 101.6,334.6 L 88.6,335.2\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 84.1,332.2 L 80.2,326.1\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 80.2,326.1 L 76.4,320.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-14 atom-14 atom-15\" d=\"M 76.4,320.1 L 58.3,320.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-15 atom-15 atom-16\" d=\"M 58.3,320.8 L 49.9,336.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-16 atom-16 atom-17\" d=\"M 49.9,336.9 L 59.7,352.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-17 atom-17 atom-18\" d=\"M 59.7,352.2 L 77.7,351.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-18 atom-10 atom-19\" d=\"M 130.6,317.7 L 140.4,333.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 273.1,515.6 L 266.1,518.9\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 266.1,518.9 L 259.1,522.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 259.1,522.1 L 257.5,540.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 256.2,523.5 L 254.9,538.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-2 atom-2 atom-3\" d=\"M 257.5,540.2 L 241.1,547.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 241.1,547.8 L 226.2,537.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 226.2,537.4 L 227.8,519.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 227.8,519.4 L 221.7,515.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-6 atom-6 atom-7\" d=\"M 213.3,505.9 L 213.9,498.4\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 231.3,480.2 L 231.9,472.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 232.6,465.3 L 226.4,461.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 226.4,461.0 L 220.3,456.7\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 229.7,466.6 L 224.2,462.8\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 215.2,456.1 L 208.3,459.3\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 208.3,459.3 L 201.3,462.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
-       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 201.3,462.6 L 186.5,452.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 172.7,461.6 L 171.3,476.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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diff --git a/safe/_pattern.py b/safe/_pattern.py
index ab45e39..40646ce 100644
--- a/safe/_pattern.py
+++ b/safe/_pattern.py
@@ -62,14 +62,14 @@ def __init__(
         Initialize the PatternConstraint with a scaffold and tokenizer.
 
         Args:
-            scaffold (str): The input scaffold for decoration.
+            scaffold: The input scaffold for decoration.
             tokenizer: The tokenizer to use for encoding the scaffold.
-            branch_opener (str): Character to represent branch openers.
-            branch_closer (str): Character to represent branch closers.
-            min_linker_size (int): Minimum size of linkers.
-            min_ring_size (int): Minimum size of rings.
-            force_constraint_sample (bool): Whether to force sampling constraints.
-            temperature: temperature to apply when sampling scaffold from patterns
+            branch_opener: Character to represent branch openers.
+            branch_closer: Character to represent branch closers.
+            min_linker_size: Minimum size of linkers.
+            min_ring_size: Minimum size of rings.
+            force_constraint_sample: Whether to force sampling constraints.
+            temperature: temperature to apply when sampling scaffold from patterns. Higher temperature will generate more diverse scaffolds
         """
         self.input_scaffold = scaffold
         self.temperature = temperature
@@ -169,9 +169,6 @@ def _initialize(self):
         """
         Initialize the current scaffold decorator object with the scaffold object.
         The initialization will also set and validate the vocab object to use for the scaffold decoration,
-
-        Args:
-            vocab: the vocab object to initialize the decorator with
         """
         self._is_initialized = False
         pretrained_tokenizer = self.tokenizer.get_pretrained()
@@ -280,7 +277,6 @@ def _remove_ring_constraint(self, token):
     def _parse_token_as_mol(self, token):
         """
         Parse a token as a valid molecular pattern
-        EN: the logic is a bit wonky, but works for simple pattern
         """
         tk_mol = None
         with dm.without_rdkit_log():
@@ -323,9 +319,9 @@ class PatternSampler:
     Args:
         model: Pretrained model used for generation.
         pattern_decorator: The PatternConstraint object that provides the scaffold and sampling constraints.
-        min_linker_size (int): Minimum size of the linker.
-        max_steps_to_eos (int): Maximum steps to end-of-sequence token.
-        max_length (int): Maximum length of the generated sequences.
+        min_linker_size: Minimum size of the linker.
+        max_steps_to_eos: Maximum steps to end-of-sequence token.
+        max_length: Maximum length of the generated sequences.
     """
 
     def __init__(
@@ -371,9 +367,9 @@ def sample_scaffolds(
         Sample a batch of sequences based on the scaffold provided by the PatternConstraint.
 
         Args:
-            n_samples (int): Number of sequences to sample.
-            n_trials (int): Number of sampling trials to perform.
-            random_seed (Optional[int]): Seed for random number generation.
+            n_samples: Number of sequences to sample.
+            n_trials: Number of sampling trials to perform.
+            random_seed: Seed for random number generation.
 
         Returns:
             List[str]: List of sampled sequences as strings.
@@ -397,7 +393,7 @@ def _as_scaffold(self, scaff: str) -> str:
         Converts the generated sequence to a valid scaffold by replacing unknown tokens.
 
         Args:
-            scaff (str): The generated sequence string.
+            scaff: The generated sequence string.
 
         Returns:
             str: The scaffold string with unknown tokens replaced.
@@ -415,8 +411,8 @@ def _generate(self, batch_size: int, max_length: Optional[int] = None):
         Generate sequences with custom constraints using the model and PatternConstraint.
 
         Args:
-            batch_size (int): Number of sequences to generate.
-            max_length (Optional[int]): Maximum length of the sequence.
+            batch_size: Number of sequences to generate.
+            max_length: Maximum length of the sequence.
 
         Returns:
             Tuple: Generated sequences, log probabilities, and entropies.
diff --git a/safe/sample.py b/safe/sample.py
index 80f7bcb..974f16f 100644
--- a/safe/sample.py
+++ b/safe/sample.py
@@ -672,7 +672,7 @@ def pattern_decoration(
                 Increasing this will improve sampling, but will require more time.
             n_scaff_samples: Maximum number of samples to sample for a given scaffold from the pattern.
                 Increasing this will make sure you have more diversity in the scaffold coming from the pattern
-            scaff_temperature: Temperature to use when sampling valid scaffolds from the pattern.
+            scaff_temperature: Temperature to use when sampling valid scaffolds from the pattern. Higher temperature means more diverse scaffold
             kwargs: Additional arguments for the underlying generation function.
 
         Returns:
@@ -694,6 +694,8 @@ def pattern_decoration(
             )
             all_scaffolds.update(cur_scaffolds)
 
+        if sanitize:
+            all_scaffolds = [x for x in all_scaffolds if dm.from_smarts(x) is not None]
         total_sequences = []
         for scaff in all_scaffolds:
             with suppress(Exception), dm.without_rdkit_log():