From be84cf2f1e878fa69dfffce89b3fb13662030a8f Mon Sep 17 00:00:00 2001
From: maclandrol <emmanuel.noutahi@hotmail.ca>
Date: Wed, 11 Sep 2024 16:35:39 -0400
Subject: [PATCH] add support for patterns in scaffold decoration

---
 docs/tutorials/design-with-safe.ipynb | 13786 ++++++++++++------------
 safe/_pattern.py                      |   494 +
 safe/sample.py                        |    85 +
 3 files changed, 7254 insertions(+), 7111 deletions(-)
 create mode 100644 safe/_pattern.py

diff --git a/docs/tutorials/design-with-safe.ipynb b/docs/tutorials/design-with-safe.ipynb
index e6a70ee..d5f7946 100644
--- a/docs/tutorials/design-with-safe.ipynb
+++ b/docs/tutorials/design-with-safe.ipynb
@@ -44,6 +44,14 @@
    "execution_count": 3,
    "metadata": {},
    "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/emmanuel.noutahi/miniconda3/envs/safe/lib/python3.12/site-packages/huggingface_hub/file_download.py:1150: FutureWarning: `resume_download` is deprecated and will be removed in version 1.0.0. Downloads always resume when possible. If you want to force a new download, use `force_download=True`.\n",
+      "  warnings.warn(\n"
+     ]
+    },
     {
      "data": {
       "text/plain": [
@@ -55,7 +63,7 @@
        "    (h): ModuleList(\n",
        "      (0-11): 12 x GPT2Block(\n",
        "        (ln_1): LayerNorm((768,), eps=1e-05, elementwise_affine=True)\n",
-       "        (attn): GPT2Attention(\n",
+       "        (attn): GPT2SdpaAttention(\n",
        "          (c_attn): Conv1D()\n",
        "          (c_proj): Conv1D()\n",
        "          (attn_dropout): Dropout(p=0.1, inplace=False)\n",
@@ -226,13 +234,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "32fd666ff8c047f5b5b52b2511add797",
+       "model_id": "32956cd51c834efb9a2d8d659df0051f",
        "version_major": 2,
        "version_minor": 0
       },
@@ -247,22 +255,24 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/home/hadim/local/micromamba/envs/safe/lib/python3.11/site-packages/transformers/generation/configuration_utils.py:399: 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",
+      "/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[32m2023-10-28 11:37:25.393\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mde_novo_generation\u001b[0m:\u001b[36m581\u001b[0m - \u001b[1mAfter sanitization, 82 / 100 (82.00 %) generated molecules are valid !\u001b[0m\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"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['CCCCOc1c(Br)cc(C)cc1-c1nc(C2(CC)CCN(C(C)C)CC2)cn2nc(C)nc12',\n",
-       " 'CC(C)(C)OC(=O)Nc1ccc(C[NH+]2CC[C@@H]3OCCC[C@H]3C2)cn1',\n",
-       " 'Cc1ccc(Br)c(NCCC(C)C(C)C)c1',\n",
-       " 'CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1',\n",
-       " 'CCc1ccccc1-n1cc(O)c(C(=O)Nc2ccc(Cl)c(F)c2)n1']"
+       "['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']"
       ]
      },
-     "execution_count": 6,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -275,7 +285,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -284,926 +294,821 @@
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-       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 491.2,64.9 L 473.0,70.7\" 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 490.1,125.2 L 503.0,111.2\" 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-9 atom-9 atom-10\" d=\"M 503.0,111.2 L 521.6,115.3\" 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-0 atom-0 atom-1\" d=\"M 130.1,349.3 L 131.1,330.2\" 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-2 atom-2 atom-3\" d=\"M 115.1,319.8 L 98.1,328.4\" 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 98.1,328.4 L 82.2,318.0\" 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-4 atom-4 atom-5\" d=\"M 82.2,318.0 L 83.2,299.0\" 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-5 atom-5 atom-6\" d=\"M 83.2,299.0 L 100.2,290.4\" 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 100.2,290.4 L 116.2,300.8\" 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-7 atom-7 atom-8\" d=\"M 116.2,300.8 L 123.3,297.2\" 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-8 atom-8 atom-9\" d=\"M 133.7,288.9 L 134.9,281.1\" 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-8 atom-9\" d=\"M 134.9,281.1 L 136.2,273.4\" 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 136.2,273.4 L 155.0,270.4\" 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 138.7,275.9 L 153.4,273.6\" 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-10 atom-10 atom-11\" d=\"M 155.0,270.4 L 158.5,263.7\" 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 158.5,263.7 L 161.9,256.9\" 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-11 atom-10 atom-12\" d=\"M 155.0,270.4 L 163.6,287.4\" 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-12 atom-12 atom-13\" d=\"M 163.6,287.4 L 182.4,290.4\" 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-13 atom-13 atom-14\" d=\"M 183.0,292.0 L 187.9,286.0\" 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-13 atom-13 atom-14\" d=\"M 187.9,286.0 L 192.8,280.0\" 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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        "</svg>"
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       "text/plain": [
        "<IPython.core.display.SVG object>"
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      },
-     "execution_count": 7,
+     "execution_count": 6,
      "metadata": {},
      "output_type": "execute_result"
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@@ -1223,7 +1128,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
@@ -1280,7 +1185,7 @@
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 8,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1293,13 +1198,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3220a306e7b444afbb2cefbad889532e",
+       "model_id": "5bcd02aea6c741a48c2c2d86d4dcaf00",
        "version_major": 2,
        "version_minor": 0
       },
@@ -1314,9 +1219,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/home/hadim/local/micromamba/envs/safe/lib/python3.11/site-packages/transformers/generation/configuration_utils.py:399: 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[32m2023-10-28 11:37:48.620\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m542\u001b[0m - \u001b[1mAfter sanitization, 21 / 24 (87.50 %)  generated molecules are valid !\u001b[0m\n"
+      "\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"
      ]
     }
    ],
@@ -1334,7 +1237,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -1343,2598 +1246,2574 @@
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-       "<path class=\"bond-26 atom-9 atom-4\" d=\"M 82.6,88.8 L 90.4,83.3\" 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-28 atom-21 atom-15\" d=\"M 262.7,108.1 L 242.7,97.0\" 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 477.6,171.5 L 467.6,170.5\" 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 467.6,170.5 L 457.6,169.6\" 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-0 atom-0 atom-1\" d=\"M 478.0,168.0 L 467.9,167.1\" 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-0 atom-0 atom-1\" d=\"M 467.9,167.1 L 457.9,166.1\" 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 458.7,168.0 L 453.5,175.3\" 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 453.5,175.3 L 448.3,182.6\" 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-4 atom-4 atom-5\" d=\"M 462.4,128.5 L 452.9,107.6\" 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 452.9,107.6 L 458.1,100.3\" 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-6 atom-6 atom-7\" d=\"M 464.3,85.0 L 460.5,76.6\" 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-8 atom-8 atom-9\" d=\"M 432.0,62.0 L 428.1,53.6\" 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 424.3,45.2 L 429.5,37.9\" 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-10 atom-10 atom-11\" d=\"M 440.8,26.8 L 450.6,27.7\" 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-25 atom-9 atom-5\" d=\"M 103.6,455.5 L 97.9,462.4\" 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 d=\"M 1228.7,495.9 L 1228.6,495.6 L 1228.6,495.3 L 1228.5,495.0 L 1228.5,494.7 L 1228.5,494.4 L 1228.5,494.1 L 1228.5,493.8 L 1228.6,493.5 L 1228.7,493.2 L 1228.7,492.9 L 1228.8,492.6 L 1229.0,492.3 L 1229.1,492.1 L 1229.2,491.8 L 1229.4,491.5 L 1229.6,491.3 L 1229.7,491.0 L 1229.9,490.8 L 1230.1,490.6\" style=\"fill:none;stroke:#FF80B5;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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+       "<path d=\"M 1228.7,495.9 L 1222.4,502.0\" style=\"fill:none;fill-rule:evenodd;stroke:#FF80B5;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path d=\"M 1226.2,506.0 L 1226.4,506.9 L 1226.4,507.8 L 1226.2,508.7 L 1225.9,509.5 L 1225.5,510.3 L 1225.0,511.0 L 1224.3,511.6 L 1223.5,512.1 L 1222.7,512.5 L 1221.8,512.7 L 1220.9,512.8 L 1220.0,512.7 L 1219.2,512.5 L 1218.3,512.2 L 1217.6,511.7 L 1216.9,511.1 L 1216.3,510.3 L 1215.9,509.5 L 1215.6,508.7\" 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": 10,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -3943,6 +3822,154 @@
     "dm.viz.lasso_highlight_image(generated_mols[:12], dm.from_smarts(scaffold), mol_size=(350, 200), color_list=[\"#ff80b5\"], scale_padding=0.1)\n"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Pattern decoration\n",
+    "\n",
+    "For pattern decoration, we wish to generate new molecules that would contain a given molecular pattern expressed as a SMARTS. [SMARTS](https://daylight.com/dayhtml/doc/theory/theory.smarts.html) are different from scaffolds as they allow allows \"rules\" for matching several atoms and bonds simultaneously. In SAFE, the pattern decoration only supports a subset of the SMARTS specification. We recommend filtering generated compounds after to preserve your specifc input patterns. Alternatively, you can use the `sanitize` input."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "image/svg+xml": [
+       "<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=\"300px\" height=\"300px\" viewBox=\"0 0 300 300\">\n",
+       "<!-- END OF HEADER -->\n",
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+       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 47.0,182.1 L 54.5,166.4\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-0 atom-0 atom-1\" d=\"M 52.8,184.9 L 60.3,169.2\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 57.4,167.8 L 40.5,159.7\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 41.9,156.8 L 25.1,148.7\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 39.1,162.6 L 22.3,154.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
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+       "<path class=\"bond-3 atom-1 atom-4\" d=\"M 63.8,147.0 L 76.1,129.0\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;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 67.4,110.6 L 55.0,92.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"bond-5 atom-4 atom-6\" d=\"M 76.1,129.0 L 95.9,127.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-5 atom-4 atom-6\" d=\"M 95.9,127.5 L 115.7,126.0\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-5 atom-4 atom-6\" d=\"M 98.2,133.8 L 116.2,132.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
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+       "<path class=\"bond-7 atom-7 atom-8\" d=\"M 141.1,158.3 L 133.2,174.7\" 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-7 atom-9\" d=\"M 164.7,159.7 L 186.2,158.1\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-8 atom-7 atom-9\" d=\"M 164.2,153.3 L 182.0,152.0\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 186.2,158.1 L 193.5,142.8\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 193.5,142.8 L 200.9,127.4\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-9 atom-9 atom-10\" d=\"M 200.2,143.9 L 206.7,130.2\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 208.1,119.1 L 227.9,117.6\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 227.9,117.6 L 247.7,116.1\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-10 atom-10 atom-11\" d=\"M 226.5,124.2 L 244.5,122.8\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 247.7,116.1 L 259.9,133.9\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 259.9,133.9 L 272.0,151.6\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-11 atom-11 atom-12\" d=\"M 254.5,137.5 L 264.6,152.2\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 272.0,151.6 L 264.4,167.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 264.4,167.5 L 256.7,183.3\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-12 atom-12 atom-13\" d=\"M 257.7,166.4 L 250.9,180.5\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 250.1,190.7 L 230.3,192.2\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 230.3,192.2 L 210.4,193.7\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-13 atom-13 atom-14\" d=\"M 231.6,185.6 L 213.7,186.9\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path class=\"bond-14 atom-14 atom-9\" d=\"M 210.4,193.7 L 198.3,175.9\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-14 atom-14 atom-9\" d=\"M 198.3,175.9 L 186.2,158.1\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-14 atom-14 atom-9\" d=\"M 203.6,172.2 L 193.6,157.6\" style=\"fill:none;fill-rule:evenodd;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:1,1.33333\"/>\n",
+       "<path d=\"M 142.8,160.7 L 143.2,161.4 L 144.3,161.3\" style=\"fill:none;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path d=\"M 246.7,116.2 L 247.7,116.1 L 248.3,117.0\" style=\"fill:none;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path d=\"M 271.4,150.7 L 272.0,151.6 L 271.6,152.4\" style=\"fill:none;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path d=\"M 211.4,193.6 L 210.4,193.7 L 209.8,192.8\" style=\"fill:none;stroke:#7F7F7F;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path class=\"atom-0\" d=\"M 35.1 200.5 L 42.4 200.5 L 42.4 201.9 L 36.8 201.9 L 36.8 205.6 L 41.8 205.6 L 41.8 207.0 L 36.8 207.0 L 36.8 212.7 L 35.1 212.7 L 35.1 200.5 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-2\" d=\"M 15.0 143.1 L 22.2 143.1 L 22.2 144.5 L 16.6 144.5 L 16.6 148.2 L 21.6 148.2 L 21.6 149.6 L 16.6 149.6 L 16.6 155.3 L 15.0 155.3 L 15.0 143.1 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-3\" d=\"M 92.6 180.4 L 99.8 180.4 L 99.8 181.8 L 94.2 181.8 L 94.2 185.5 L 99.2 185.5 L 99.2 186.9 L 94.2 186.9 L 94.2 192.6 L 92.6 192.6 L 92.6 180.4 \" fill=\"#33CCCC\"/>\n",
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+       "<path class=\"atom-13\" d=\"M 266.7 195.4 L 268.4 195.4 L 268.4 196.7 L 268.1 199.1 L 267.5 199.1 L 267.5 197.1 L 266.7 197.1 L 266.7 195.4 \" fill=\"#191919\"/>\n",
+       "<path class=\"atom-13\" d=\"M 272.0 184.9 L 276.0 191.4 Q 276.4 192.0, 277.1 193.1 Q 277.7 194.3, 277.7 194.4 L 277.7 184.9 L 279.4 184.9 L 279.4 197.1 L 277.7 197.1 L 273.4 190.0 Q 272.9 189.2, 272.4 188.3 Q 271.8 187.3, 271.7 187.0 L 271.7 197.1 L 270.1 197.1 L 270.1 184.9 L 272.0 184.9 \" fill=\"#191919\"/>\n",
+       "<path class=\"atom-13\" d=\"M 285.0 183.8 L 285.0 200.4 L 281.3 200.4 L 281.3 199.2 L 283.6 199.2 L 283.6 185.0 L 281.3 185.0 L 281.3 183.8 L 285.0 183.8 \" fill=\"#191919\"/>\n",
+       "</svg>"
+      ],
+      "text/plain": [
+       "<IPython.core.display.SVG object>"
+      ]
+     },
+     "execution_count": 10,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "patterns = \"FC(F)(F)C(*)[N,#8]C(=O)c1[c,n]cc[c,n]c1\"\n",
+    "dm.to_image(dm.from_smarts(patterns))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 25,
+   "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"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "dec998144aae4f75a6b1bd8b0d7cb079",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/1 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "generated_smiles = designer.pattern_decoration(patterns,\n",
+    "    n_samples_per_trial=50,\n",
+    "    n_trials=1,\n",
+    "    sanitize=True,\n",
+    "    n_scaff_samples=10,\n",
+    "    n_scaff_random=5,\n",
+    "    do_not_fragment_further=True,\n",
+    ")\n",
+    "    \n",
+    "generated_mols = [dm.to_mol(x) for x in generated_smiles]\n",
+    "dm.viz.lasso_highlight_image(generated_mols[:12], dm.from_smarts(patterns), mol_size=(350, 200), color_list=[\"#ff80b5\"], scale_padding=0.1)\n"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -3954,7 +3981,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [
     {
@@ -3999,7 +4026,7 @@
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 12,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -4012,13 +4039,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 13,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cdd230b042724312892e7d23292271d8",
+       "model_id": "70f10c67d07c493e9e5d3bec03e7bd9d",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4033,29 +4060,27 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/home/hadim/local/micromamba/envs/safe/lib/python3.11/site-packages/transformers/generation/configuration_utils.py:399: 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[32m2023-10-28 11:38:24.884\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36msuper_structure\u001b[0m:\u001b[36m496\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\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"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['c1ncc2c(N3CCOCC3)ccc(N3CCNCC3)c2n1',\n",
-       " 'N[C@H](CNc1ccc(C(F)(F)F)c2ncncc12)C(F)(F)F',\n",
-       " 'C=CCCCNC(=S)Nc1ccc(C(F)(F)F)c2cncnc12',\n",
-       " 'O=C(N[C@@H](CO)CCF)c1ccc(C(=O)[O-])c2ncncc12',\n",
-       " 'O=C(CC=Nc1ccc(OC(F)(F)F)c2ncncc12)C(F)(F)F',\n",
-       " 'NC(=Nc1ccc([N+](=O)[O-])c2cncnc12)C(F)(F)F',\n",
-       " 'O=C(CCC(F)=C(F)F)Nc1ccc(C(F)(F)F)c2ncncc12',\n",
-       " 'O=S(=O)(CCC(F)(F)F)Nc1cccc2cncnc12',\n",
-       " 'O=S(=O)(Cl)c1ccc(C(F)(F)F)c2ncncc12',\n",
-       " 'c1ncc2c(N3CCCCCC3)ccc(-c3cn[nH]c3)c2n1',\n",
-       " 'NC(=O)CSCC(=O)Nc1ccc(C(=O)[O-])c2ncncc12',\n",
-       " 'c1ncc2c(-n3cncn3)ccc(C3CCCCN3)c2n1']"
+       "['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']"
       ]
      },
-     "execution_count": 12,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -4084,790 +4109,793 @@
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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",
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-       "<path class=\"bond-23 atom-10 atom-5\" d=\"M 97.0,97.9 L 103.0,87.6\" 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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-       "<path class=\"bond-24 atom-19 atom-14\" d=\"M 245.4,46.5 L 239.5,56.8\" 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-5 atom-5 atom-6\" d=\"M 192.4,294.5 L 199.8,323.2\" 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-6 atom-6 atom-7\" d=\"M 199.8,323.2 L 228.4,331.2\" 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 228.4,331.2 L 249.6,310.4\" 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-5 atom-5 atom-6\" d=\"M 1202.2,540.3 L 1205.9,550.7\" 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-5 atom-5 atom-6\" d=\"M 1190.9,532.6 L 1194.6,543.0\" 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 1194.6,543.0 L 1198.2,553.3\" 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-6 atom-4 atom-7\" d=\"M 1185.8,505.9 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",
+       "<path class=\"bond-6 atom-4 atom-7\" d=\"M 1184.2,501.5 L 1198.7,484.5\" 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-7 atom-7 atom-8\" d=\"M 1203.3,485.4 L 1214.7,487.5\" 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-7 atom-7 atom-8\" d=\"M 1214.7,487.5 L 1226.0,489.6\" 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-8 atom-8 atom-9\" d=\"M 1233.6,485.9 L 1240.5,477.9\" 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-8 atom-8 atom-9\" d=\"M 1240.5,477.9 L 1247.3,469.8\" 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-8 atom-8 atom-9\" d=\"M 1230.5,483.3 L 1236.6,476.1\" 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-8 atom-9\" d=\"M 1236.6,476.1 L 1242.7,469.0\" 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 1247.3,469.8 L 1273.8,474.8\" 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-10 atom-11\" d=\"M 1273.8,474.8 L 1271.8,485.7\" 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 1271.8,485.7 L 1269.8,496.6\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-11 atom-10 atom-12\" d=\"M 1273.8,474.8 L 1275.9,463.9\" 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-11 atom-10 atom-12\" d=\"M 1275.9,463.9 L 1277.9,453.0\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-12 atom-10 atom-13\" d=\"M 1273.8,474.8 L 1300.3,479.7\" 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-13 atom-13 atom-14\" d=\"M 1300.3,479.7 L 1302.4,468.8\" 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 1302.4,468.8 L 1304.4,457.9\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-14 atom-13 atom-15\" d=\"M 1300.3,479.7 L 1298.3,490.6\" 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-14 atom-13 atom-15\" d=\"M 1298.3,490.6 L 1296.3,501.5\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-15 atom-13 atom-16\" d=\"M 1300.3,479.7 L 1326.8,484.7\" 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-16 atom-16 atom-17\" d=\"M 1326.8,484.7 L 1338.5,486.9\" 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 1338.5,486.9 L 1350.2,489.0\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<path class=\"bond-17 atom-16 atom-18\" d=\"M 1326.8,484.7 L 1324.8,495.6\" 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-16 atom-18\" d=\"M 1324.8,495.6 L 1322.8,506.5\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<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",
+       "<path class=\"bond-18 atom-16 atom-19\" d=\"M 1328.9,473.8 L 1330.9,462.9\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
+       "<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",
+       "<path class=\"bond-19 atom-9 atom-20\" d=\"M 1243.7,459.5 L 1240.0,449.1\" 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-20 atom-20 atom-21\" d=\"M 1234.6,443.7 L 1223.2,441.6\" 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-20 atom-20 atom-21\" d=\"M 1223.2,441.6 L 1211.9,439.5\" 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-20 atom-20 atom-21\" d=\"M 1233.8,447.7 L 1223.6,445.8\" 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-20 atom-20 atom-21\" d=\"M 1223.6,445.8 L 1213.4,443.9\" 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-21 atom-21 atom-22\" d=\"M 1211.9,439.5 L 1194.3,460.0\" 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-22 atom-23\" d=\"M 1194.3,460.0 L 1167.8,455.0\" 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-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",
+       "<path d=\"M 1123.2,470.4 L 1123.8,470.5 L 1125.1,470.8\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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+       "<path d=\"M 1194.3,530.0 L 1194.7,531.3 L 1194.9,531.8\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path d=\"M 1212.4,439.6 L 1211.9,439.5 L 1211.0,440.5\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<path d=\"M 1169.1,455.3 L 1167.8,455.0 L 1166.9,456.0\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
+       "<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",
+       "<path class=\"atom-6\" d=\"M 1202.0 552.9 L 1204.5 556.9 Q 1204.8 557.3, 1205.2 558.1 Q 1205.6 558.8, 1205.6 558.8 L 1205.6 552.9 L 1206.6 552.9 L 1206.6 560.5 L 1205.5 560.5 L 1202.9 556.1 Q 1202.5 555.6, 1202.2 555.0 Q 1201.9 554.4, 1201.8 554.2 L 1201.8 560.5 L 1200.8 560.5 L 1200.8 552.9 L 1202.0 552.9 \" fill=\"#0000FF\"/>\n",
+       "<path class=\"atom-8\" d=\"M 1228.1 486.5 L 1230.6 490.5 Q 1230.9 490.9, 1231.3 491.7 Q 1231.7 492.4, 1231.7 492.4 L 1231.7 486.5 L 1232.7 486.5 L 1232.7 494.1 L 1231.6 494.1 L 1229.0 489.7 Q 1228.6 489.2, 1228.3 488.6 Q 1228.0 488.0, 1227.9 487.8 L 1227.9 494.1 L 1226.9 494.1 L 1226.9 486.5 L 1228.1 486.5 \" fill=\"#0000FF\"/>\n",
+       "<path class=\"atom-11\" d=\"M 1266.6 497.5 L 1271.2 497.5 L 1271.2 498.3 L 1267.6 498.3 L 1267.6 500.7 L 1270.8 500.7 L 1270.8 501.6 L 1267.6 501.6 L 1267.6 505.1 L 1266.6 505.1 L 1266.6 497.5 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-12\" d=\"M 1276.5 444.5 L 1281.1 444.5 L 1281.1 445.3 L 1277.5 445.3 L 1277.5 447.7 L 1280.7 447.7 L 1280.7 448.5 L 1277.5 448.5 L 1277.5 452.1 L 1276.5 452.1 L 1276.5 444.5 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-14\" d=\"M 1303.0 449.4 L 1307.6 449.4 L 1307.6 450.3 L 1304.0 450.3 L 1304.0 452.6 L 1307.2 452.6 L 1307.2 453.5 L 1304.0 453.5 L 1304.0 457.0 L 1303.0 457.0 L 1303.0 449.4 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-15\" d=\"M 1293.1 502.4 L 1297.7 502.4 L 1297.7 503.3 L 1294.2 503.3 L 1294.2 505.6 L 1297.3 505.6 L 1297.3 506.5 L 1294.2 506.5 L 1294.2 510.1 L 1293.1 510.1 L 1293.1 502.4 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-17\" d=\"M 1351.1 485.8 L 1355.6 485.8 L 1355.6 486.7 L 1352.1 486.7 L 1352.1 489.0 L 1355.2 489.0 L 1355.2 489.9 L 1352.1 489.9 L 1352.1 493.4 L 1351.1 493.4 L 1351.1 485.8 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-18\" d=\"M 1319.6 507.4 L 1324.2 507.4 L 1324.2 508.2 L 1320.7 508.2 L 1320.7 510.6 L 1323.8 510.6 L 1323.8 511.4 L 1320.7 511.4 L 1320.7 515.0 L 1319.6 515.0 L 1319.6 507.4 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-19\" d=\"M 1329.5 454.4 L 1334.1 454.4 L 1334.1 455.2 L 1330.5 455.2 L 1330.5 457.5 L 1333.7 457.5 L 1333.7 458.4 L 1330.5 458.4 L 1330.5 462.0 L 1329.5 462.0 L 1329.5 454.4 \" fill=\"#33CCCC\"/>\n",
+       "<path class=\"atom-20\" d=\"M 1236.7 440.6 L 1239.2 444.6 Q 1239.4 445.0, 1239.8 445.8 Q 1240.2 446.5, 1240.2 446.5 L 1240.2 440.6 L 1241.3 440.6 L 1241.3 448.2 L 1240.2 448.2 L 1237.5 443.8 Q 1237.2 443.3, 1236.9 442.7 Q 1236.6 442.1, 1236.5 441.9 L 1236.5 448.2 L 1235.5 448.2 L 1235.5 440.6 L 1236.7 440.6 \" fill=\"#0000FF\"/>\n",
        "</svg>"
       ],
       "text/plain": [
@@ -4939,13 +4967,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 16,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "241d14ffda994131a92a382d27b42343",
+       "model_id": "1119ca85d5ea415cbeeb74d7322446e0",
        "version_major": 2,
        "version_minor": 0
       },
@@ -4960,25 +4988,27 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2023-10-28 11:41:52.959\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36mscaffold_decoration\u001b[0m:\u001b[36m542\u001b[0m - \u001b[1mAfter sanitization, 10 / 12 (83.33 %)  generated molecules are valid !\u001b[0m\n"
+      "\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"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['C1CCN([C@@H]2CCCC[C@@H]2[NH+]2CCOCC2)CC1',\n",
-       " 'FC(F)(F)C(F)(F)CN1CCCCC1',\n",
-       " 'O=NN(/C(=C/N1CCCCC1)N1CCCCC1)c1ccccc1',\n",
-       " 'C1CCC(CC2(CC3CCCC3)CCCCC2C2CCCCCC2N2CCCCC2)CC1',\n",
-       " '[Na+].[Na+].[O-]S(=S)(=S)N1CCCCC1',\n",
-       " 'NC(CS)C(O)=NC(O)C(=O)N1CCCCC1',\n",
-       " 'O=P(O)(O)CCOCCOP(=O)(O)SCCN1CCCCC1',\n",
-       " 'C1CCN(N=c2nn[nH][nH]2)CC1.O.O',\n",
-       " 'N.N#CC1C=CCN1N1CCCCC1',\n",
-       " 'O=C1CCCCC1.O=C1COCCCN1N1CCCCC1']"
+       "['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']"
       ]
      },
-     "execution_count": 26,
+     "execution_count": 16,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -5000,7 +5030,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 17,
    "metadata": {},
    "outputs": [
     {
@@ -5009,515 +5039,676 @@
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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 245.8,61.1 L 231.6,85.6\" 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-1 atom-1 atom-2\" d=\"M 231.6,85.6 L 203.3,85.6\" 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 203.3,85.6 L 197.7,75.9\" 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-2 atom-2 atom-3\" d=\"M 197.7,75.9 L 192.0,66.1\" 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-3 atom-4 atom-3\" d=\"M 160.8,61.1 L 172.5,60.1 L 172.5,62.2 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-3 atom-4 atom-3\" d=\"M 172.5,60.1 L 184.2,63.3 L 184.2,59.0 Z\" style=\"fill:#0000FF;fill-rule:evenodd;fill-opacity:1;stroke:#0000FF;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
-       "<path class=\"bond-3 atom-4 atom-3\" d=\"M 172.5,60.1 L 172.5,62.2 L 184.2,63.3 Z\" style=\"fill:#0000FF;fill-rule:evenodd;fill-opacity:1;stroke:#0000FF;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
-       "<path class=\"bond-4 atom-4 atom-5\" d=\"M 160.8,61.1 L 146.7,36.6\" 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 146.7,36.6 L 118.4,36.6\" 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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-       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 913.3,136.9 L 915.1,148.4\" 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 917.0,159.9 L 943.5,169.8\" 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-8 atom-8 atom-9\" d=\"M 965.4,151.9 L 960.8,124.0\" 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-1 atom-1 atom-2\" d=\"M 1195.7,496.0 L 1196.0,491.8\" 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 1196.0,491.8 L 1196.3,487.5\" 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-2 atom-1 atom-3\" d=\"M 1196.6,495.6 L 1205.4,501.6\" 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 1205.4,501.6 L 1215.0,497.0\" 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 1215.0,497.0 L 1223.9,503.0\" 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 1223.9,503.0 L 1233.5,498.3\" 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-11 atom-11 atom-12\" d=\"M 1262.4,484.3 L 1271.3,490.3\" 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-14 atom-14 atom-9\" d=\"M 1260.9,505.6 L 1257.4,503.3\" 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=\"atom-8\" d=\"M 1239.7 515.0 Q 1239.7 514.0, 1240.2 513.4 Q 1240.7 512.8, 1241.6 512.8 Q 1242.6 512.8, 1243.1 513.4 Q 1243.6 514.0, 1243.6 515.0 Q 1243.6 516.0, 1243.1 516.6 Q 1242.5 517.2, 1241.6 517.2 Q 1240.7 517.2, 1240.2 516.6 Q 1239.7 516.0, 1239.7 515.0 M 1241.6 516.7 Q 1242.3 516.7, 1242.6 516.3 Q 1243.0 515.8, 1243.0 515.0 Q 1243.0 514.1, 1242.6 513.7 Q 1242.3 513.3, 1241.6 513.3 Q 1241.0 513.3, 1240.6 513.7 Q 1240.3 514.1, 1240.3 515.0 Q 1240.3 515.8, 1240.6 516.3 Q 1241.0 516.7, 1241.6 516.7 \" fill=\"#FF0000\"/>\n",
+       "<path class=\"atom-9\" d=\"M 1251.1 497.5 L 1252.5 499.8 Q 1252.6 500.0, 1252.8 500.4 Q 1253.0 500.8, 1253.1 500.8 L 1253.1 497.5 L 1253.6 497.5 L 1253.6 501.7 L 1253.0 501.7 L 1251.5 499.3 Q 1251.4 499.0, 1251.2 498.7 Q 1251.0 498.3, 1251.0 498.2 L 1251.0 501.7 L 1250.4 501.7 L 1250.4 497.5 L 1251.1 497.5 \" fill=\"#0000FF\"/>\n",
        "</svg>"
       ],
       "text/plain": [
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 27,
+     "execution_count": 17,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -5537,7 +5728,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 18,
    "metadata": {},
    "outputs": [
     {
@@ -5607,7 +5798,7 @@
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 28,
+     "execution_count": 18,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -5620,13 +5811,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": 19,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "49cacf7745bc4948a8e32f499543abbf",
+       "model_id": "e4facca1f30f4081865b974c88a79352",
        "version_major": 2,
        "version_minor": 0
       },
@@ -5641,766 +5832,426 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2023-10-28 11:42:05.888\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m397\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\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"
      ]
     },
     {
      "data": {
       "image/svg+xml": [
-       "<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",
+       "<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=\"400px\" viewBox=\"0 0 1400 400\">\n",
        "<!-- 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 192.3,47.3 L 189.5,58.6\" 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 189.5,58.6 L 186.6,69.9\" 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 188.3,46.3 L 185.5,57.6\" 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 185.5,57.6 L 182.7,68.9\" 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-1 atom-1 atom-2\" d=\"M 184.9,68.2 L 204.4,87.1\" 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 204.4,87.1 L 223.9,106.1\" 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 207.3,84.2 L 226.8,103.1\" 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-19 atom-19 atom-20\" d=\"M 44.9,142.6 L 42.2,153.4\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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-       "<path class=\"bond-23 atom-10 atom-5\" d=\"M 276.2,91.2 L 273.5,102.0\" 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-24 atom-23 atom-11\" d=\"M 152.2,102.0 L 158.8,75.7\" 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-21 atom-15\" d=\"M 73.8,124.4 L 80.4,98.0\" 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-23 atom-22 atom-16\" d=\"M 68.0,510.6 L 69.8,483.5\" 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-0 atom-0 atom-1\" d=\"M 538.9,300.0 L 538.1,311.7\" 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-0 atom-0 atom-1\" d=\"M 535.6,288.1 L 534.9,299.7\" 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-0 atom-0 atom-1\" d=\"M 534.9,299.7 L 534.1,311.4\" 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 536.2,310.4 L 545.5,316.6\" 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-1 atom-1 atom-2\" d=\"M 545.5,316.6 L 554.8,322.8\" 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-2 atom-2 atom-3\" d=\"M 562.4,323.4 L 578.9,315.2\" 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 586.5,315.9 L 595.8,322.1\" 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-3 atom-3 atom-4\" d=\"M 595.8,322.1 L 605.1,328.3\" 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-3 atom-3 atom-4\" d=\"M 584.3,319.2 L 593.6,325.4\" 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-3 atom-3 atom-4\" d=\"M 593.6,325.4 L 602.9,331.6\" 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-4 atom-4 atom-5\" d=\"M 605.1,328.3 L 629.2,316.3\" 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-5 atom-5 atom-6\" d=\"M 629.2,316.3 L 651.6,331.2\" 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-5 atom-5 atom-6\" d=\"M 633.4,314.3 L 651.9,326.6\" 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 651.6,331.2 L 675.8,319.3\" 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 675.8,319.3 L 677.5,292.4\" 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-7 atom-7 atom-8\" d=\"M 671.9,316.7 L 673.3,294.5\" 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-8 atom-8 atom-9\" d=\"M 677.5,292.4 L 655.1,277.5\" 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 655.1,277.5 L 655.8,266.4\" 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 655.8,266.4 L 656.5,255.4\" 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-10 atom-9 atom-11\" d=\"M 655.1,277.5 L 631.0,289.5\" 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-10 atom-9 atom-11\" d=\"M 654.8,282.2 L 634.8,292.1\" 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-1 atom-12\" d=\"M 536.2,310.4 L 512.1,322.3\" 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-12 atom-12 atom-13\" d=\"M 510.1,321.0 L 509.4,332.7\" 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 509.4,332.7 L 508.6,344.3\" 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-12 atom-12 atom-13\" d=\"M 514.2,321.3 L 513.4,332.9\" 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 513.4,332.9 L 512.7,344.6\" 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-13 atom-12 atom-14\" d=\"M 512.1,322.3 L 489.7,307.4\" 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-14 atom-14 atom-15\" d=\"M 489.7,307.4 L 467.3,292.5\" 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-14 atom-14 atom-15\" d=\"M 487.4,310.8 L 465.0,295.8\" 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-14 atom-14 atom-15\" d=\"M 491.9,304.0 L 469.5,289.1\" 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-15 atom-15 atom-16\" d=\"M 467.3,292.5 L 444.9,277.6\" 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-16 atom-16 atom-17\" d=\"M 444.9,277.6 L 434.7,282.6\" 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-16 atom-16 atom-17\" d=\"M 434.7,282.6 L 424.5,287.6\" 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-17 atom-17 atom-18\" d=\"M 417.0,287.0 L 407.7,280.8\" 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-17 atom-17 atom-18\" d=\"M 407.7,280.8 L 398.4,274.6\" 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-18 atom-18 atom-19\" d=\"M 398.4,274.6 L 374.2,286.5\" 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-19 atom-19 atom-20\" d=\"M 374.2,286.5 L 372.5,313.4\" 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-20 atom-20 atom-21\" d=\"M 372.5,313.4 L 394.9,328.3\" 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 394.9,328.3 L 419.0,316.4\" 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-22 atom-11 atom-5\" d=\"M 631.0,289.5 L 629.2,316.3\" 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-23 atom-22 atom-17\" d=\"M 419.0,316.4 L 419.7,305.3\" 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-23 atom-22 atom-17\" d=\"M 419.7,305.3 L 420.5,294.2\" 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=\"atom-10\" d=\"M 657.9 250.5 Q 658.7 250.7, 659.0 251.1 Q 659.4 251.6, 659.4 252.2 Q 659.4 253.3, 658.7 253.9 Q 658.1 254.5, 656.8 254.5 L 654.2 254.5 L 654.2 246.9 L 656.5 246.9 Q 657.8 246.9, 658.4 247.4 Q 659.1 247.9, 659.1 248.9 Q 659.1 250.0, 657.9 250.5 M 655.2 247.7 L 655.2 250.1 L 656.5 250.1 Q 657.2 250.1, 657.6 249.8 Q 658.0 249.5, 658.0 248.9 Q 658.0 247.7, 656.5 247.7 L 655.2 247.7 M 656.8 253.6 Q 657.5 253.6, 657.9 253.3 Q 658.3 252.9, 658.3 252.2 Q 658.3 251.6, 657.9 251.3 Q 657.4 251.0, 656.6 251.0 L 655.2 251.0 L 655.2 253.6 L 656.8 253.6 \" fill=\"#7F4C19\"/>\n",
+       "<path class=\"atom-10\" d=\"M 661.1 248.9 L 661.2 249.7 Q 661.8 248.8, 662.8 248.8 Q 663.1 248.8, 663.5 249.0 L 663.3 249.9 Q 662.9 249.8, 662.6 249.8 Q 662.1 249.8, 661.8 249.9 Q 661.6 250.1, 661.3 250.5 L 661.3 254.5 L 660.3 254.5 L 660.3 248.9 L 661.1 248.9 \" fill=\"#7F4C19\"/>\n",
+       "<path class=\"atom-13\" d=\"M 506.9 349.2 Q 506.9 347.4, 507.8 346.3 Q 508.7 345.3, 510.4 345.3 Q 512.0 345.3, 513.0 346.3 Q 513.9 347.4, 513.9 349.2 Q 513.9 351.0, 512.9 352.1 Q 512.0 353.1, 510.4 353.1 Q 508.7 353.1, 507.8 352.1 Q 506.9 351.1, 506.9 349.2 M 510.4 352.3 Q 511.5 352.3, 512.1 351.5 Q 512.8 350.7, 512.8 349.2 Q 512.8 347.7, 512.1 346.9 Q 511.5 346.2, 510.4 346.2 Q 509.2 346.2, 508.6 346.9 Q 507.9 347.7, 507.9 349.2 Q 507.9 350.7, 508.6 351.5 Q 509.2 352.3, 510.4 352.3 \" fill=\"#FF0000\"/>\n",
+       "<path class=\"atom-17\" d=\"M 419.1 285.7 L 421.6 289.7 Q 421.8 290.1, 422.2 290.8 Q 422.6 291.6, 422.6 291.6 L 422.6 285.7 L 423.6 285.7 L 423.6 293.3 L 422.6 293.3 L 419.9 288.9 Q 419.6 288.4, 419.3 287.8 Q 419.0 287.2, 418.9 287.0 L 418.9 293.3 L 417.9 293.3 L 417.9 285.7 L 419.1 285.7 \" fill=\"#0000FF\"/>\n",
        "</svg>"
       ],
       "text/plain": [
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 29,
+     "execution_count": 19,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -6429,7 +6280,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 20,
    "metadata": {},
    "outputs": [
     {
@@ -6515,7 +6366,7 @@
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 30,
+     "execution_count": 20,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -6528,13 +6379,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": 21,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "370cf9fa938e4bf69fab4cb45fd05636",
+       "model_id": "fb67900a14ba493a80945bed09586dc8",
        "version_major": 2,
        "version_minor": 0
       },
@@ -6549,27 +6400,27 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "\u001b[32m2023-10-28 11:42:14.034\u001b[0m | \u001b[1mINFO    \u001b[0m | \u001b[36msafe.sample\u001b[0m:\u001b[36m_fragment_linking\u001b[0m:\u001b[36m397\u001b[0m - \u001b[1mAfter sanitization, 12 / 12 (100.00 %)  generated molecules are valid !\u001b[0m\n"
+      "\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"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "['O=C(Oc1cccc(-c2nc(N3CCCCC3)nc3c2CCN3)c1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1',\n",
-       " 'O=C(Oc1cccc(-c2nc(-c3ccc4ncnc(Nc5cccc(Br)c5)c4c3)nc3c2CCN3)c1)N1CCCCC1',\n",
-       " 'N=C(N)NCCCN1C(=O)N(CN2CCCCC2)C(=O)C2CC(c3ccc4ncnc(Nc5cccc(Br)c5)c4c3)CC21',\n",
-       " 'N=C(N)NCCCN1C(=O)N(Cc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C(=O)C2CC(N3CCCCC3)CC21',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4cccc5c4oc4c6ccccc6c(Nc6cccc(N7CCCCC7)c6)cc54)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4cccc(Nc5cc6c7cccc(N8CCCCC8)c7oc6c6ccccc56)c4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4cc(-c5nc6n(n5)CC=C[C@H]6N5CCCCC5)ncn4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc([C@@H]4C=CCn5nc(-c6cc(N7CCCCC7)ncn6)nc54)cc23)c1',\n",
-       " 'O=C1C[C@@H]2C[C@H]3[C@H](N4CCCCC4)CC4COCCC42O[C@@H]3CC(CCc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)O1',\n",
-       " 'O=C1C[C@@H]2C[C@@H]3[C@@H](CC(CCN4CCCCC4)O1)OC21CCOCC1C[C@H]3c1ccc2ncnc(Nc3cccc(Br)c3)c2c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(NNc4ccc(SCCCCCCc5ccc(N6CCCCC6)cc5)cc4)cc23)c1',\n",
-       " 'Brc1cccc(Nc2ncnc3ccc(-c4ccc(CCCCCCSc5ccc(NNN6CCCCC6)cc5)cc4)cc23)c1']"
+       "['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']"
       ]
      },
-     "execution_count": 31,
+     "execution_count": 21,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -6589,7 +6440,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 32,
+   "execution_count": 22,
    "metadata": {},
    "outputs": [
     {
@@ -6598,1510 +6449,1223 @@
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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 162.1,107.4 L 167.7,105.0\" 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 167.7,105.0 L 173.4,102.6\" 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-0 atom-0 atom-1\" d=\"M 162.9,109.4 L 168.6,107.0\" 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 168.6,107.0 L 174.3,104.6\" 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-1 atom-1 atom-2\" d=\"M 173.3,103.8 L 174.0,98.1\" 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 174.0,98.1 L 174.7,92.3\" 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-2 atom-2 atom-3\" d=\"M 172.6,87.8 L 168.1,84.4\" 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-2 atom-2 atom-3\" d=\"M 168.1,84.4 L 163.6,80.9\" 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 163.6,80.9 L 165.4,66.7\" 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-3 atom-3 atom-4\" d=\"M 161.7,79.4 L 163.1,67.7\" 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-4 atom-4 atom-5\" d=\"M 165.4,66.7 L 154.0,58.1\" 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 154.0,58.1 L 140.8,63.6\" 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 153.7,60.5 L 142.8,65.1\" 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-6 atom-6 atom-7\" d=\"M 140.8,63.6 L 139.0,77.8\" 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 139.0,77.8 L 125.8,83.4\" 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-8 atom-8 atom-9\" d=\"M 125.8,83.4 L 125.1,89.2\" 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-8 atom-8 atom-9\" d=\"M 125.1,89.2 L 124.3,95.0\" 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 123.5,84.4 L 122.8,89.6\" 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-8 atom-8 atom-9\" d=\"M 122.8,89.6 L 122.2,94.8\" 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-9 atom-9 atom-10\" d=\"M 121.9,98.5 L 116.3,100.8\" 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-9 atom-9 atom-10\" d=\"M 116.3,100.8 L 110.8,103.2\" 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 110.8,103.2 L 110.0,109.0\" 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 110.0,109.0 L 109.3,114.8\" 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-11 atom-12\" d=\"M 106.9,118.3 L 101.3,120.6\" 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-11 atom-11 atom-12\" d=\"M 101.3,120.6 L 95.8,123.0\" 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-12 atom-12 atom-13\" d=\"M 95.8,123.0 L 94.0,137.2\" 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-13 atom-13 atom-14\" d=\"M 94.0,137.2 L 105.4,145.9\" 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-14 atom-14 atom-15\" d=\"M 105.4,145.9 L 118.6,140.3\" 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-15 atom-15 atom-16\" d=\"M 118.6,140.3 L 120.4,126.1\" 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-10 atom-17\" d=\"M 110.8,103.2 L 106.1,99.6\" 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-16 atom-10 atom-17\" d=\"M 106.1,99.6 L 101.4,96.1\" 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-16 atom-10 atom-17\" d=\"M 111.1,100.7 L 106.9,97.5\" 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-16 atom-10 atom-17\" d=\"M 106.9,97.5 L 102.7,94.4\" 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-17 atom-17 atom-18\" d=\"M 99.7,91.9 L 100.4,86.1\" 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-17 atom-17 atom-18\" d=\"M 100.4,86.1 L 101.1,80.3\" 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 101.1,80.3 L 114.4,74.7\" 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-18 atom-18 atom-19\" d=\"M 103.1,81.8 L 114.1,77.2\" 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-19 atom-19 atom-20\" d=\"M 114.4,74.7 L 113.2,60.4\" 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-20 atom-20 atom-21\" d=\"M 113.2,60.4 L 99.2,57.2\" 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 99.2,57.2 L 96.3,62.0\" 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 96.3,62.0 L 93.3,66.8\" 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-22 atom-7 atom-23\" d=\"M 139.0,77.8 L 150.4,86.5\" 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-7 atom-23\" d=\"M 141.3,76.9 L 150.7,84.0\" 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-23 atom-1 atom-24\" d=\"M 173.3,103.8 L 184.7,112.5\" 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-24 atom-25\" d=\"M 184.7,112.5 L 182.9,126.7\" 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 186.7,114.0 L 185.2,125.8\" 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-26\" d=\"M 182.9,126.7 L 194.3,135.4\" 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-26 atom-26 atom-27\" d=\"M 194.3,135.4 L 207.5,129.8\" 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-26 atom-26 atom-27\" d=\"M 194.6,132.9 L 205.6,128.3\" 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-27 atom-27 atom-28\" d=\"M 207.5,129.8 L 212.2,133.4\" 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-27 atom-27 atom-28\" d=\"M 212.2,133.4 L 216.9,136.9\" 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-28 atom-28 atom-29\" d=\"M 221.0,137.6 L 226.6,135.3\" 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-28 atom-28 atom-29\" d=\"M 226.6,135.3 L 232.2,133.0\" 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-28 atom-28 atom-29\" d=\"M 220.2,135.7 L 225.2,133.6\" 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-28 atom-28 atom-29\" d=\"M 225.2,133.6 L 230.2,131.5\" 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 232.2,133.0 L 232.9,127.1\" 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-29 atom-29 atom-30\" d=\"M 232.9,127.1 L 233.6,121.3\" 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-30 atom-30 atom-31\" d=\"M 231.9,117.1 L 227.2,113.6\" 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-30 atom-30 atom-31\" d=\"M 227.2,113.6 L 222.5,110.1\" 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-30 atom-30 atom-31\" d=\"M 230.6,118.9 L 226.4,115.7\" 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-30 atom-30 atom-31\" d=\"M 226.4,115.7 L 222.2,112.5\" 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-31 atom-31 atom-32\" d=\"M 222.5,110.1 L 223.3,104.2\" 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-31 atom-31 atom-32\" d=\"M 223.3,104.2 L 224.0,98.4\" 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-32 atom-32 atom-33\" d=\"M 226.4,95.0 L 232.0,92.6\" 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-32 atom-32 atom-33\" d=\"M 232.0,92.6 L 237.6,90.3\" 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-33 atom-33 atom-34\" d=\"M 237.6,90.3 L 249.0,98.9\" 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-33 atom-33 atom-34\" d=\"M 239.9,89.3 L 249.3,96.5\" 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-34 atom-34 atom-35\" d=\"M 249.0,98.9 L 262.2,93.4\" 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-35 atom-35 atom-36\" d=\"M 262.2,93.4 L 264.0,79.2\" 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-35 atom-35 atom-36\" d=\"M 260.2,91.9 L 261.7,80.1\" 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-36 atom-36 atom-37\" d=\"M 264.0,79.2 L 252.6,70.5\" 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-37 atom-37 atom-38\" d=\"M 252.6,70.5 L 253.3,64.7\" 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-37 atom-37 atom-38\" d=\"M 253.3,64.7 L 254.0,58.9\" 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-38 atom-37 atom-39\" d=\"M 252.6,70.5 L 239.4,76.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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+       "<path class=\"atom-44\" d=\"M 1098.0 557.7 Q 1098.5 557.8, 1098.7 558.1 Q 1099.0 558.4, 1099.0 558.9 Q 1099.0 559.6, 1098.5 560.0 Q 1098.0 560.4, 1097.2 560.4 L 1095.5 560.4 L 1095.5 555.2 L 1097.0 555.2 Q 1097.9 555.2, 1098.3 555.6 Q 1098.7 556.0, 1098.7 556.6 Q 1098.7 557.4, 1098.0 557.7 M 1096.2 555.8 L 1096.2 557.4 L 1097.0 557.4 Q 1097.5 557.4, 1097.7 557.2 Q 1098.0 557.0, 1098.0 556.6 Q 1098.0 555.8, 1097.0 555.8 L 1096.2 555.8 M 1097.2 559.8 Q 1097.7 559.8, 1098.0 559.6 Q 1098.2 559.3, 1098.2 558.9 Q 1098.2 558.4, 1097.9 558.2 Q 1097.6 558.0, 1097.1 558.0 L 1096.2 558.0 L 1096.2 559.8 L 1097.2 559.8 \" fill=\"#7F4C19\"/>\n",
+       "<path class=\"atom-44\" d=\"M 1100.1 556.7 L 1100.2 557.2 Q 1100.6 556.6, 1101.2 556.6 Q 1101.4 556.6, 1101.7 556.7 L 1101.6 557.3 Q 1101.3 557.2, 1101.1 557.2 Q 1100.8 557.2, 1100.6 557.3 Q 1100.4 557.4, 1100.2 557.7 L 1100.2 560.4 L 1099.6 560.4 L 1099.6 556.7 L 1100.1 556.7 \" fill=\"#7F4C19\"/>\n",
        "</svg>"
       ],
       "text/plain": [
        "<IPython.core.display.SVG object>"
       ]
      },
-     "execution_count": 32,
+     "execution_count": 22,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -8136,7 +7700,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.6"
+   "version": "3.12.5"
   },
   "orig_nbformat": 4
  },
diff --git a/safe/_pattern.py b/safe/_pattern.py
new file mode 100644
index 0000000..35a50ec
--- /dev/null
+++ b/safe/_pattern.py
@@ -0,0 +1,494 @@
+from typing import Union
+from typing import List
+from typing import Optional
+import re
+import datamol as dm
+import torch
+import numpy as np
+import safe as sf
+import torch.nn.functional as F
+import transformers
+
+from loguru import logger
+from tqdm.auto import tqdm
+import contextlib
+
+
+class PatternConstraint:
+    """
+    Sampling decorator for pretrained Izanagi models.
+    This implementation is inspired by the Sanofi decorator with:
+        1. new generalization to different tokenizers
+        2. support for a subset of smarts notations
+        3. speed improvements by dropping unnecessary steps
+
+    !!! note
+        For smarts based constraints, it's important to understand that the constraints
+        are strong sampling suggestions and not necessarily the final result, meaning that they can
+        fail.
+
+    !!! warning
+        Ring constraints should be interpreted as "Extended Ring System" constraints.
+        Thus [r6] means an atom in an environment of 6 atoms and more that contains a ring system,
+        instead of an atom in a ring of size 6.
+    """
+
+    ATTACHMENT_POINT_TOKEN = "\\*"
+    ATTACHMENT_POINTS = [
+        # parse any * not preceeded by "[" or ":" and not followed by "]" or ":" as attachment
+        r"(?<![:\[]){0}(?![:\]])".format(ATTACHMENT_POINT_TOKEN),
+        # fix some edge cases of the above for attachment in the "()" environment or in SMARTS notation
+        r"(?<![\[(\[\w)]){0}".format(ATTACHMENT_POINT_TOKEN),
+        # parse attachment in optionally mapped isotope smarts atoms, e.g., [1*:3]
+        r"\[(\d*){0}:?(\d*)\]".format(ATTACHMENT_POINT_TOKEN),
+    ]
+    IS_CONSTRAINT = r"\[[^\[]*:.*\]$"
+    HAS_RING_TOKEN = r"\[(.*)(r\d*)([^\[]*)\]"
+
+    _MIN_PROBS = 1e-32
+
+    def __init__(
+        self,
+        scaffold: str,
+        tokenizer,
+        branch_opener: str = "(",
+        branch_closer: str = ")",
+        min_linker_size: int = 5,
+        min_ring_size: int = 3,
+        force_constraint_sample: bool = True,
+        temperature: float = 1.0,
+    ):
+        """
+        Initialize the PatternConstraint with a scaffold and tokenizer.
+
+        Args:
+            scaffold (str): 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.
+        """
+        self.input_scaffold = scaffold
+        self.temperature = temperature
+        self.scaffold = self._prepare_scaffold()
+        self.tokenizer = tokenizer
+        self.branch_opener = branch_opener
+        self.branch_closer = branch_closer
+        self.min_linker_size = min_linker_size
+        self.min_ring_size = min_ring_size
+        self.force_constraint_sample = force_constraint_sample
+        self.token_masks = {}
+        self.actions = {}
+        self.linker_size = {}
+        self.tokens = None
+        self.ids = None
+        self.branch_opener_id = None
+        self.branch_closer_id = None
+        self._is_initialized = False
+        self.unknown_token_map = {}
+        self.ring_token_ids = self._find_ring_tokens()
+
+        # Initialize the scaffold decoration process with the tokenizer
+        self._initialize()
+
+    def _logprobs_to_probs(self, logprobs: torch.Tensor, mask: Optional[torch.Tensor] = None):
+        """Convert logits to probabilities."""
+
+        logprobs = logprobs / self.temperature
+        if mask is None:
+            mask = torch.ones_like(logprobs, dtype=torch.bool)
+        log_probs = torch.full_like(logprobs, float("-inf"))
+        log_probs[mask] = torch.masked_select(logprobs, mask)
+        if not self.force_constraint_sample:
+            return log_probs.exp()
+        inf_masked = torch.bitwise_and(mask, torch.isinf(log_probs))
+
+        values = torch.tensor(self._MIN_PROBS).log().to(mask.device)
+        log_probs = log_probs.masked_fill(inf_masked, values)
+
+        probs = log_probs.exp()
+
+        # Normalize probs so that the sum of non-masked probabilities is 1
+        probs = probs * mask  # Zero out masked elements
+        probs_sum = probs.sum(dim=-1, keepdim=True)  # Sum only the non-masked elements
+        return probs / probs_sum  # Normalize
+
+    @classmethod
+    def randomize(cls, scaffold: str, n: int = 10):
+        """Randomize a scaffold for decoration."""
+        random_mol = (
+            dm.from_smarts(scaffold) if not isinstance(scaffold, dm.Mol) else dm.copy_mol(scaffold)
+        )
+        out = set()
+        while not out or n > 0:
+            random_mol = dm.randomize_atoms(random_mol)
+            try:
+                out.add(dm.to_smarts(random_mol))
+            except Exception as e:
+                logger.error(e)
+            n -= 1
+        return out
+
+    def _find_ring_tokens(self):
+        """Find all possible ring tokens in the vocab."""
+        ring_token_ids = []
+        for tk, tk_ids in self.tokenizer.tokenizer.get_vocab().items():
+            try:
+                _ = int(tk.lstrip("%"))
+                ring_token_ids.append(tk_ids)
+            except ValueError:
+                pass
+        return ring_token_ids
+
+    def _prepare_scaffold(self):
+        """Prepare scaffold for decoration."""
+        return self.input_scaffold
+
+    def is_branch_closer(self, pos_or_token: Union[int, str]):
+        """Check whether a token is a branch closer."""
+        if isinstance(pos_or_token, int):
+            return self.tokens[pos_or_token] == self.branch_closer
+        return pos_or_token == self.branch_closer
+
+    def is_branch_opener(self, pos_or_token: Union[int, str]):
+        """Check whether a token is a branch opener."""
+        if isinstance(pos_or_token, int):
+            return self.tokens[pos_or_token] == self.branch_opener
+        return pos_or_token == self.branch_opener
+
+    def __len__(self):
+        """Get length of the tokenized scaffold."""
+        if not self._is_initialized:
+            raise ValueError("Decorator is not initialized yet")
+        return len(self.tokens)
+
+    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()
+        encoding_tokens = [
+            token
+            for token, _ in pretrained_tokenizer._tokenizer.pre_tokenizer.pre_tokenize_str(
+                self.scaffold
+            )
+        ] + [pretrained_tokenizer.eos_token]
+        encoding_token_ids = [
+            pretrained_tokenizer.convert_tokens_to_ids(x) for x in encoding_tokens
+        ]
+        # encodings.tokens contains BOS and EOS
+
+        self.branch_opener_id = self.tokenizer.tokenizer.token_to_id(self.branch_opener)
+        self.branch_closer_id = self.tokenizer.tokenizer.token_to_id(self.branch_closer)
+        linker_size = {}
+        # convert the full vocab into mol constraints
+        vocab_as_constraints = [
+            self._parse_token_as_mol(self.tokenizer.tokenizer.id_to_token(i))
+            for i in range(len(self.tokenizer))
+        ]
+        token_masks = {}
+        actions = {}
+        tokens = []
+        ids = []
+        all_tokens = self.tokenizer.tokenizer.get_vocab().keys()
+        unk_token_id = pretrained_tokenizer.unk_token_id
+        unknown_token_map = {}
+        # we include the stop token
+        for pos in range(len(encoding_token_ids)):
+            token_id = encoding_token_ids[pos]
+            token = encoding_tokens[pos]
+
+            # if it is not an unknown token, then it can just be rollout
+            # note that we are not using all special tokens, just unknown
+            # and as such, you would need to have a well defined vocab
+            cur_mask = torch.ones(len(vocab_as_constraints), dtype=torch.bool)
+            constraints = None
+            ring_token = None
+            if token_id == unk_token_id:
+                # this here can be one of the case we want:
+                # we need to check if the token is a ring and whether it has other constraints.
+                ring_match = re.match(self.HAS_RING_TOKEN, token)
+                if ring_match and token.count("r") != 1:
+                    raise ValueError("Multiple ring constraints in a single token is not supported")
+                if ring_match:
+                    ring_size = ring_match.group(2).strip("r:")
+                    ring_size = int(ring_size) if ring_size else self.min_ring_size
+                    linker_size[pos - 1] = ring_size
+                    # since we have filled the ring constraints already, we need to remove it from the token format
+                    ring_token = self._remove_ring_constraint(token)
+                if self._is_attachment(token) or (
+                    ring_token is not None and self._is_attachment(ring_token)
+                ):
+                    # the mask would be handled by the attachment algorithm in decorate
+                    actions[token] = "attach"
+                    unknown_token_map[pos] = sf.utils.standardize_attach(token)
+                elif self._is_constraint(token, all_tokens):
+                    actions[token] = "constraint"
+                    constraints = self._parse_token_as_mol(token)
+                    if constraints is not None:
+                        cur_mask = self._mask_tokens(constraints, vocab_as_constraints)
+            else:
+                # this means that we need to sample the exact token
+                # and disallow all the other
+                cur_mask = torch.zeros(len(vocab_as_constraints), dtype=torch.bool)
+                cur_mask[token_id] = 1
+            token_masks[token] = cur_mask
+            tokens.append(token)
+            ids.append(token_id)
+        self.linker_size = linker_size
+        self.token_masks = token_masks
+        self.actions = actions
+        self.tokens = tokens
+        self.ids = ids
+        self._is_initialized = True
+        self.unknown_token_map = unknown_token_map
+        self.ring_token_ids = self._find_ring_tokens()
+
+    def _is_attachment(self, token: str):
+        """Check whether a token is should be an attachment or not"""
+        # What I define as attachment is a token that is not a constraint and not a ring
+        # basically the classic "[*]" written however you like it
+        return any(re.match(attach_regex, token) for attach_regex in self.ATTACHMENT_POINTS)
+
+    def _is_constraint(self, token: str, vocab_list: Optional[List[str]] = None):
+        """Check whether a token is a constraint
+        Args:
+            token: token to check whether
+            vocab: optional vocab to check against
+        """
+        if vocab_list is None:
+            vocab_list = []
+        tk_constraints = re.match(self.IS_CONSTRAINT, token) or token not in vocab_list
+        return tk_constraints is not None
+
+    def _remove_ring_constraint(self, token):
+        """Remove ring constraints from a token"""
+        token = re.sub(r"((&|,|;)?r\d*)*(&|,|;)?", r"\3", token)
+        token = re.sub(r"(\[[&;,]?)(.*)([&,;]?\])", r"[\2]", token)
+        if token == "[]":
+            return "[*]"
+        return 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():
+            try:
+                tk_mol = dm.from_smarts(token)
+            except:
+                tk_mol = dm.to_mol(token, sanitize=True)
+            # didn't work, try with second strategy
+            if tk_mol is None:
+                tk_mol = dm.to_mol(token, sanitize=False)
+                try:
+                    tk_mol = dm.from_smarts(dm.smiles_as_smarts(tk_mol))
+                except:
+                    tk_mol = None
+        return tk_mol
+
+    def _mask_tokens(self, constraint: List[dm.Mol], vocab_mols: List[dm.Mol]):
+        """Mask the prediction to enforce some constraints
+
+        Args:
+            constraint: constraint found in the scaffold
+            vocab_mols: list of mol queries (convertible ones) from the vocab
+
+        Returns:
+            mask: mask for valid tokens that match constraints. 1 means keep, 0 means mask
+        """
+        mask = torch.zeros(len(vocab_mols), dtype=torch.bool)
+        with dm.without_rdkit_log():
+            for ind, tk_mol in enumerate(vocab_mols):
+                if tk_mol is not None:
+                    with contextlib.suppress(Exception):
+                        mask[ind] = int(tk_mol.HasSubstructMatch(constraint))
+        return mask
+
+
+class PatternSampler:
+    """
+    Implements a scaffold-constrained sequence sampler for GPT-2 models using a PatternConstraint.
+
+    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.
+    """
+
+    def __init__(
+        self,
+        model,
+        pattern_decorator,
+        min_linker_size: int = 3,
+        max_steps_to_eos: int = 50,
+        max_length: int = 128,
+    ):
+        self.model = model
+        self.pattern_decorator = pattern_decorator
+        self.tokenizer = self.pattern_decorator.tokenizer.get_pretrained()
+        self.min_linker_size = min_linker_size
+        self.max_steps_to_eos = max_steps_to_eos
+        self.model.eval()
+        self.max_length = max_length
+
+    def nll_loss(self, inputs: torch.Tensor, targets: torch.Tensor) -> torch.Tensor:
+        """
+        Custom Negative Log Likelihood (NLL) loss that returns loss per example.
+
+        Args:
+            inputs (torch.Tensor): Log probabilities of each class, shape (batch_size, num_classes).
+            targets (torch.Tensor): Target class indices, shape (batch_size).
+
+        Returns:
+            torch.Tensor: Loss for each example, shape (batch_size).
+        """
+        target_expanded = (
+            torch.zeros(inputs.size()).cuda()
+            if torch.cuda.is_available()
+            else torch.zeros(inputs.size())
+        )
+        target_expanded.scatter_(1, targets.contiguous().view(-1, 1).data, 1.0)
+        loss = target_expanded * inputs
+        return torch.sum(loss, dim=1)
+
+    def sample_scaffolds(
+        self, n_samples: int = 100, n_trials: int = 1, random_seed: Optional[int] = None
+    ):
+        """
+        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.
+
+        Returns:
+            List[str]: List of sampled sequences as strings.
+        """
+        if random_seed is not None:
+            torch.manual_seed(random_seed)
+
+        sampled_mols = []
+        for _ in tqdm(range(n_trials), leave=False):
+            generated_sequences, *_ = self._generate(n_samples)
+            sampled_mols.extend(
+                [
+                    self._as_scaffold(self.tokenizer.decode(seq, skip_special_tokens=False))
+                    for seq in generated_sequences
+                ]
+            )
+        return sampled_mols
+
+    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.
+
+        Returns:
+            str: The scaffold string with unknown tokens replaced.
+        """
+        out = scaff.replace(self.tokenizer.eos_token, "")
+        splitted_out = [
+            token for token, _ in self.tokenizer._tokenizer.pre_tokenizer.pre_tokenize_str(out)
+        ]
+        for pos, query in self.pattern_decorator.unknown_token_map.items():
+            splitted_out[pos] = query
+        return "".join(splitted_out)
+
+    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.
+
+        Returns:
+            Tuple: Generated sequences, log probabilities, and entropies.
+        """
+        sequences = []
+        if max_length is None:
+            max_length = self.max_length
+
+        start_token = torch.full((batch_size, 1), self.tokenizer.bos_token_id, dtype=torch.long)
+        finished = torch.zeros(batch_size, dtype=bool)
+        log_probs = torch.zeros(batch_size)
+        entropy = torch.zeros(batch_size)
+
+        if torch.cuda.is_available():
+            log_probs = log_probs.cuda()
+            entropy = entropy.cuda()
+            start_token = start_token.cuda()
+            finished = finished.cuda()
+
+        max_dec_steps = max_length - len(self.pattern_decorator)
+        if max_dec_steps < 0:
+            raise ValueError("Step size negative due to scaffold being longer than max_length")
+
+        input_ids = start_token
+        trackers = torch.zeros(batch_size, dtype=torch.int)  # Tracks the position in the scaffold
+        torch.zeros(batch_size)
+        torch.zeros(batch_size)
+        torch.zeros(batch_size)
+
+        [[] for _ in range(batch_size)]
+        [[] for _ in range(batch_size)]
+
+        for step in range(max_length):
+            current_tokens = [self.pattern_decorator.tokens[index] for index in trackers]
+            action_i = [
+                self.pattern_decorator.actions.setdefault(
+                    self.pattern_decorator.tokens[index], "roll"
+                )
+                for index in trackers
+            ]
+
+            # Pass through model
+            outputs = self.model(input_ids)
+            logits = outputs.logits[:, -1, :]
+            log_prob = torch.log_softmax(logits, dim=-1)
+            probs = log_prob.exp()
+
+            decoder_input = torch.multinomial(probs, num_samples=1).squeeze(1).view(-1)
+
+            for i in range(batch_size):
+                if action_i[i] == "constraint":
+                    mask = self.pattern_decorator.token_masks[current_tokens[i]].to(
+                        input_ids.device
+                    )
+                    prob_i = self.pattern_decorator._logprobs_to_probs(log_prob[i, :], mask)
+                    if prob_i.sum() == 0:
+                        random_choice = torch.nonzero(mask.squeeze()).squeeze().cpu().numpy()
+                        decoder_input[i] = np.random.choice(random_choice)
+                    else:
+                        decoder_input[i] = torch.multinomial(prob_i, num_samples=1).view(-1)
+                    trackers[i] += int(decoder_input[i] != self.tokenizer.eos_token_id)
+                else:
+                    decoder_input[i] = self.pattern_decorator.ids[trackers[i].item()]
+                    trackers[i] += int(decoder_input[i] != self.tokenizer.eos_token_id)
+
+            sequences.append(decoder_input.unsqueeze(-1))
+            input_ids = torch.cat((input_ids, decoder_input.unsqueeze(-1)), dim=1)
+            log_probs += self.nll_loss(log_prob, decoder_input)
+            entropy += -torch.sum(log_prob * probs, dim=-1)
+
+            eos_sampled = (decoder_input == self.tokenizer.eos_token_id).bool()
+            finished = torch.ge(finished + eos_sampled, 1)
+            if torch.prod(finished) == 1:
+                break
+        sequences = torch.cat(sequences, dim=1)
+        return sequences, log_probs, entropy
diff --git a/safe/sample.py b/safe/sample.py
index e25ff09..cf10269 100644
--- a/safe/sample.py
+++ b/safe/sample.py
@@ -19,6 +19,7 @@
 import safe as sf
 from safe.tokenizer import SAFETokenizer
 from safe.trainer.model import SAFEDoubleHeadsModel
+from safe._pattern import PatternConstraint, PatternSampler
 
 # modify this code to allow loading the model from wandb
 
@@ -636,6 +637,90 @@ def scaffold_decoration(
                 )
         return total_sequences
 
+    def pattern_decoration(
+        self,
+        scaffold: Union[str, dm.Mol],
+        n_samples_per_trial: int = 10,
+        n_trials: int = 1,
+        do_not_fragment_further: bool = True,
+        sanitize: bool = False,
+        random_seed: Optional[int] = None,
+        add_dot: bool = True,
+        n_scaff_random: Optional[int] = 3,
+        n_scaff_samples: Optional[int] = 10,
+        scaff_temperature: float = 1.0,
+        **kwargs: Optional[Dict[Any, Any]],
+    ) -> List[str]:
+        """
+        Perform pattern decoration using the pretrained SAFE model.
+
+        !!! warning
+            Designing molecules from a given molecule pattern is more challenging than fragment-constrained design.
+            SAFE does not currently support complex SMARTS pattern schemes (e.g., valence or connectivity constraints, some ring constraints).
+            This function works best when sampling given a list of atoms. However, sampling depends on the model's conditional probabilities,
+            meaning that if the model assigns zero probability to a token, you are unlikely to see it.
+
+        Args:
+            scaffold: Scaffold (with attachment points) to decorate.
+            n_samples_per_trial: Number of new molecules to generate for each randomization.
+            n_trials: Number of randomizations to perform.
+            do_not_fragment_further: Whether to prevent further fragmentation of the scaffold.
+            sanitize: Whether to sanitize the generated molecules and ensure the scaffold is present.
+            random_seed: Seed for randomization.
+            n_scaff_random: Number of scaffold randomizations to try (to reposition constraints in the string and increase rollout likelihood).
+                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.
+            kwargs: Additional arguments for the underlying generation function.
+
+        Returns:
+            List of decorated molecule sequences.
+        """
+
+        smarts_scaffolds = [scaffold]
+        if n_scaff_random and n_scaff_random > 0:
+            smarts_scaffolds = PatternConstraint.randomize(scaffold, n_scaff_random)
+
+        all_scaffolds = set()
+        for sm in smarts_scaffolds:
+            cur_dec_pattern = PatternConstraint(sm, self.tokenizer, temperature=scaff_temperature)
+            decorator = PatternSampler(self.model, cur_dec_pattern)
+            cur_scaffolds = decorator.sample_scaffolds(
+                n_samples=min(n_samples_per_trial, n_scaff_samples),
+                n_trials=1,
+                random_seed=random_seed,
+            )
+            all_scaffolds.update(cur_scaffolds)
+
+        total_sequences = []
+        for scaff in all_scaffolds:
+            with suppress(Exception), dm.without_rdkit_log():
+                cur_sequences = self._completion(
+                    fragment=dm.from_smarts(scaff),
+                    n_samples_per_trial=int(n_samples_per_trial / max(len(all_scaffolds), 1))
+                    + 1,
+                    n_trials=n_trials,
+                    do_not_fragment_further=do_not_fragment_further,
+                    sanitize=sanitize,
+                    random_seed=random_seed,
+                    add_dot=add_dot,
+                    **kwargs,
+                )
+                total_sequences.extend(cur_sequences)
+
+        random.shuffle(total_sequences)
+        if sanitize:
+            total_sequences = sf.utils.filter_by_substructure_constraints(total_sequences, scaffold)
+            total_sequences = total_sequences[:n_samples_per_trial]
+            if self.verbose:
+                logger.info(
+                    f"After sanitization, {len(total_sequences)} / {n_samples_per_trial * n_trials} "
+                    f"({len(total_sequences) * 100 / (n_samples_per_trial * n_trials):.2f}%) generated molecules are valid!"
+                )
+
+        return total_sequences[:n_samples_per_trial]
+
     def de_novo_generation(
         self,
         n_samples_per_trial: int = 10,