From 00260bf2fa7e1b872b12ec3642e84e8938716931 Mon Sep 17 00:00:00 2001
From: Anton Bushuiev <anton.bushuiev@gmail.com>
Date: Fri, 27 Dec 2024 13:50:11 +0100
Subject: [PATCH] Minor update of smiles transformer in demo

---
 notebooks/demo.ipynb | 1381 +++++++++++++++++++++++-------------------
 1 file changed, 759 insertions(+), 622 deletions(-)

diff --git a/notebooks/demo.ipynb b/notebooks/demo.ipynb
index 8c1d765..1e09e3f 100644
--- a/notebooks/demo.ipynb
+++ b/notebooks/demo.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [
     {
@@ -26,6 +26,7 @@
     "from massspecgym.data.transforms import SpecTokenizer, MolFingerprinter, SpecBinner\n",
     "from massspecgym.models.retrieval import DeepSetsRetrieval, RandomRetrieval, FingerprintFFNRetrieval, FromDictRetrieval\n",
     "from massspecgym.models.de_novo import DummyDeNovo, RandomDeNovo, SmilesTransformer\n",
+    "from massspecgym.models.tokenizers import SmilesBPETokenizer, SelfiesTokenizer\n",
     "\n",
     "%load_ext autoreload\n",
     "%autoreload 2"
@@ -33,7 +34,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -52,7 +53,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -80,7 +81,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -116,7 +117,8 @@
     "model = DeepSetsRetrieval(\n",
     "    bootstrap_metrics=True,\n",
     "    df_test_path='./df_test.pkl',\n",
-    "    out_channels=2048\n",
+    "    out_channels=2048,\n",
+    "    fourier_features=True\n",
     ")\n",
     "# model = RandomRetrieval()\n",
     "\n",
@@ -140,599 +142,20 @@
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-   "execution_count": 12,
+   "execution_count": 7,
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-      "  | Name                    | Type             | Params\n",
-      "-------------------------------------------------------------\n",
-      "0 | phi                     | MLP              | 264 K \n",
-      "1 | rho                     | MLP              | 1.3 M \n",
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-      "-------------------------------------------------------------\n",
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+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'val_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n"
+     ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3f893183d4b64ac998988491b8ad9816",
+       "model_id": "3cbe78cc810c49d1a111095ed7510a0a",
        "version_major": 2,
        "version_minor": 0
       },
@@ -743,38 +166,102 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "   | Name                    | Type             | Params\n",
+      "--------------------------------------------------------------\n",
+      "0  | ff                      | FourierFeatures  | 6.0 K \n",
+      "1  | ff_proj_mz              | Linear           | 4.9 M \n",
+      "2  | ff_proj_i               | Linear           | 206   \n",
+      "3  | phi                     | MLP              | 525 K \n",
+      "4  | rho                     | MLP              | 1.3 M \n",
+      "5  | loss_fn                 | CosSimLoss       | 0     \n",
+      "6  | val_fingerprint_cos_sim | CosineSimilarity | 0     \n",
+      "7  | val_hit_rate@1          | MeanMetric       | 0     \n",
+      "8  | val_hit_rate@5          | MeanMetric       | 0     \n",
+      "9  | val_hit_rate@20         | MeanMetric       | 0     \n",
+      "10 | val_mces@1              | MeanMetric       | 0     \n",
+      "--------------------------------------------------------------\n",
+      "6.7 M     Trainable params\n",
+      "6.0 K     Non-trainable params\n",
+      "6.8 M     Total params\n",
+      "27.003    Total estimated model params size (MB)\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
+      "     Validate metric           DataLoader 0\n",
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
+      " val_fingerprint_cos_sim    0.1643836796283722\n",
+      "     val_hit_rate@1                 0.0\n",
+      "     val_hit_rate@20                1.0\n",
+      "     val_hit_rate@5                 1.0\n",
+      "        val_loss            0.8356163501739502\n",
+      "       val_mces@1                  19.5\n",
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5149da075fd04d98b5f768cfc7e2319d",
+       "model_id": "7e32dd797a10452a9cc58cc80c3a7aca",
        "version_major": 2,
        "version_minor": 0
       },
       "text/plain": [
-       "Validation: |          | 0/? [00:00<?, ?it/s]"
+       "Sanity Checking: |          | 0/? [00:00<?, ?it/s]"
       ]
      },
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'val_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'train_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "244f0c44d710481987f40b66a3111658",
+       "model_id": "b340e41279bc4b8fbd73d64050cb8fd6",
        "version_major": 2,
        "version_minor": 0
       },
       "text/plain": [
-       "Validation: |          | 0/? [00:00<?, ?it/s]"
+       "Training: |          | 0/? [00:00<?, ?it/s]"
       ]
      },
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "6f1086fd52b74e6e833e3b1773f24e47",
+       "model_id": "1d59d701f3fb4ae1927bffcfc59aac34",
        "version_major": 2,
        "version_minor": 0
       },
@@ -785,10 +272,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e549a8a5c2e94ecca24f0e93b9a9b594",
+       "model_id": "f13526bcc1da408284d90a33fee3487d",
        "version_major": 2,
        "version_minor": 0
       },
@@ -799,10 +294,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "bea403447d8442868cdc322a9eba6138",
+       "model_id": "dbb37a6814564ddcae58ccadb3272c6b",
        "version_major": 2,
        "version_minor": 0
       },
@@ -813,10 +316,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "58e107eae69b48a1876aef5c1ccc2894",
+       "model_id": "63e58e7a500f45219bf04cf5aa0d6e77",
        "version_major": 2,
        "version_minor": 0
       },
@@ -827,10 +338,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b9513dfc4eb44108804e4f35e5e3e2df",
+       "model_id": "b6ed6d094ad547a0bd9bd315a67b6c95",
        "version_major": 2,
        "version_minor": 0
       },
@@ -841,10 +360,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "8902ff8ac71640499cb45d1404a500a9",
+       "model_id": "0b6c5bd17eac4c73b3fbe129c4c18fb0",
        "version_major": 2,
        "version_minor": 0
       },
@@ -855,10 +382,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "4491cd3ca9504a2692ad9a40116da7f7",
+       "model_id": "fa9f2f64edc84b1c8a10041c86df2814",
        "version_major": 2,
        "version_minor": 0
       },
@@ -869,10 +404,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3db0eb7904244e1395a6a72c5123363f",
+       "model_id": "4eda8cece6b441c6942ba55c73402acc",
        "version_major": 2,
        "version_minor": 0
       },
@@ -883,10 +426,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "a092bdd5d2224034a53a0c7abaa3e56c",
+       "model_id": "734e7acd59f94f569a4f5e47d67300b6",
        "version_major": 2,
        "version_minor": 0
       },
@@ -897,10 +448,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "c48a5fffadfd44b68aa8f4d05bb76746",
+       "model_id": "ed4949aca42446c6957a1e8abe516074",
        "version_major": 2,
        "version_minor": 0
       },
@@ -911,10 +470,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e7b695782b5a442ba27f49f7761bbee7",
+       "model_id": "fe07fcbb813c4c1eb6a8b84777fefa36",
        "version_major": 2,
        "version_minor": 0
       },
@@ -925,10 +492,18 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n",
+      "torch.Size([3, 61, 512])\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "df40597f4c774cd3a3355ece1f52d218",
+       "model_id": "7e2501e909f744bf816607bafd28e7a3",
        "version_major": 2,
        "version_minor": 0
       },
@@ -939,18 +514,25 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n"
+     ]
+    },
     {
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "`Trainer.fit` stopped: `max_epochs=50` reached.\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/call.py:54: Detected KeyboardInterrupt, attempting graceful shutdown...\n",
       "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'test_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n"
      ]
     },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f77aec4073e249feb82efb54f61c9316",
+       "model_id": "e6d16425b9cf4353a7e33704b98705d7",
        "version_major": 2,
        "version_minor": 0
       },
@@ -961,6 +543,13 @@
      "metadata": {},
      "output_type": "display_data"
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "torch.Size([1, 61, 512])\n"
+     ]
+    },
     {
      "name": "stderr",
      "output_type": "stream",
@@ -976,15 +565,15 @@
       "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
       "       Test metric             DataLoader 0\n",
       "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
-      "test_fingerprint_cos_sim    0.0951685830950737\n",
+      "test_fingerprint_cos_sim    0.13307173550128937\n",
       "     test_hit_rate@1                0.0\n",
       "   test_hit_rate@1_std              nan\n",
       "    test_hit_rate@20                0.0\n",
       "  test_hit_rate@20_std              nan\n",
       "     test_hit_rate@5                0.0\n",
       "   test_hit_rate@5_std              nan\n",
-      "        test_loss           0.9048314094543457\n",
-      "       test_mces@1                 20.0\n",
+      "        test_loss           0.8669282793998718\n",
+      "       test_mces@1                 14.0\n",
       "     test_mces@1_std                nan\n",
       "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n"
      ]
@@ -992,19 +581,19 @@
     {
      "data": {
       "text/plain": [
-       "[{'test_fingerprint_cos_sim': 0.0951685830950737,\n",
-       "  'test_loss': 0.9048314094543457,\n",
+       "[{'test_fingerprint_cos_sim': 0.13307173550128937,\n",
+       "  'test_loss': 0.8669282793998718,\n",
        "  'test_hit_rate@1': 0.0,\n",
        "  'test_hit_rate@1_std': nan,\n",
        "  'test_hit_rate@5': 0.0,\n",
        "  'test_hit_rate@5_std': nan,\n",
        "  'test_hit_rate@20': 0.0,\n",
        "  'test_hit_rate@20_std': nan,\n",
-       "  'test_mces@1': 20.0,\n",
+       "  'test_mces@1': 14.0,\n",
        "  'test_mces@1_std': nan}]"
       ]
      },
-     "execution_count": 12,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1293,9 +882,557 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 17,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Training tokenizer on 4116646 SMILES strings.\n",
+      "\n",
+      "\n",
+      "\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/torch/nn/modules/transformer.py:306: UserWarning: enable_nested_tensor is True, but self.use_nested_tensor is False because encoder_layer.self_attn.batch_first was not True(use batch_first for better inference performance)\n",
+      "  warnings.warn(f\"enable_nested_tensor is True, but self.use_nested_tensor is False because {why_not_sparsity_fast_path}\")\n",
+      "GPU available: True (mps), used: False\n",
+      "TPU available: False, using: 0 TPU cores\n",
+      "IPU available: False, using: 0 IPUs\n",
+      "HPU available: False, using: 0 HPUs\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/setup.py:187: GPU available but not used. You can set it by doing `Trainer(accelerator='gpu')`.\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/loggers/wandb.py:396: There is a wandb run already in progress and newly created instances of `WandbLogger` will reuse this run. If this is not desired, call `wandb.finish()` before instantiating `WandbLogger`.\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'val_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "f372c2026605467691dd5d06d4a3a3a8",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Validation: |          | 0/? [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/torch/nn/functional.py:5137: UserWarning: Support for mismatched key_padding_mask and attn_mask is deprecated. Use same type for both instead.\n",
+      "  warnings.warn(\n",
+      "[13:42:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:13] Invalid InChI prefix in generating InChI Key\n",
+      "\n",
+      "   | Name                        | Type             | Params\n",
+      "------------------------------------------------------------------\n",
+      "0  | src_encoder                 | Linear           | 1.5 K \n",
+      "1  | tgt_embedding               | Embedding        | 2.7 M \n",
+      "2  | transformer                 | Transformer      | 29.4 M\n",
+      "3  | tgt_decoder                 | Linear           | 2.7 M \n",
+      "4  | criterion                   | CrossEntropyLoss | 0     \n",
+      "5  | val_num_valid_mols          | MeanMetric       | 0     \n",
+      "6  | val_top_1_mces_dist         | MeanMetric       | 0     \n",
+      "7  | val_top_1_max_tanimoto_sim  | MeanMetric       | 0     \n",
+      "8  | val_top_1_accuracy          | MeanMetric       | 0     \n",
+      "9  | val_top_10_mces_dist        | MeanMetric       | 0     \n",
+      "10 | val_top_10_max_tanimoto_sim | MeanMetric       | 0     \n",
+      "11 | val_top_10_accuracy         | MeanMetric       | 0     \n",
+      "------------------------------------------------------------------\n",
+      "34.8 M    Trainable params\n",
+      "0         Non-trainable params\n",
+      "34.8 M    Total params\n",
+      "139.103   Total estimated model params size (MB)\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
+      "      Validate metric             DataLoader 0\n",
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n",
+      "         val_loss               9.054847717285156\n",
+      "    val_num_valid_mols                 1.0\n",
+      "    val_top_10_accuracy                0.0\n",
+      "val_top_10_max_tanimoto_sim    0.03614457696676254\n",
+      "   val_top_10_mces_dist               100.0\n",
+      "    val_top_1_accuracy                 0.0\n",
+      "val_top_1_max_tanimoto_sim     0.03614457696676254\n",
+      "    val_top_1_mces_dist               100.0\n",
+      "────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "040403e1a0614ca497fcfc8b89fd3c29",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Sanity Checking: |          | 0/? [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'val_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/torch/nn/functional.py:5137: UserWarning: Support for mismatched key_padding_mask and attn_mask is deprecated. Use same type for both instead.\n",
+      "  warnings.warn(\n",
+      "[13:42:16] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:16] Invalid InChI prefix in generating InChI Key\n",
+      "/Users/anton/miniconda3/envs/massspecgym/lib/python3.11/site-packages/pytorch_lightning/trainer/connectors/data_connector.py:441: The 'train_dataloader' does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` to `num_workers=7` in the `DataLoader` to improve performance.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4b64ad51b8ed445cab84ce9823b11bf4",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Training: |          | 0/? [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:48] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:50] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:52] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:53] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:55] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:57] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:42:59] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:01] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:03] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:04] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:06] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:08] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:10] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:12] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:13] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:15] Invalid InChI prefix in generating InChI Key\n",
+      "[13:43:17] non-ring atom 0 marked aromatic\n",
+      "[13:43:17] non-ring atom 0 marked aromatic\n",
+      "[13:43:17] non-ring atom 0 marked aromatic\n",
+      "[13:43:19] non-ring atom 0 marked aromatic\n",
+      "[13:43:19] non-ring atom 0 marked aromatic\n",
+      "[13:43:19] non-ring atom 0 marked aromatic\n",
+      "[13:43:20] non-ring atom 0 marked aromatic\n",
+      "[13:43:20] non-ring atom 0 marked aromatic\n",
+      "[13:43:20] non-ring atom 0 marked aromatic\n",
+      "[13:43:22] non-ring atom 0 marked aromatic\n",
+      "[13:43:22] non-ring atom 0 marked aromatic\n",
+      "[13:43:22] non-ring atom 0 marked aromatic\n",
+      "[13:43:24] non-ring atom 0 marked aromatic\n",
+      "[13:43:24] non-ring atom 0 marked aromatic\n",
+      "[13:43:24] non-ring atom 0 marked aromatic\n",
+      "[13:43:25] non-ring atom 0 marked aromatic\n",
+      "[13:43:25] non-ring atom 0 marked aromatic\n",
+      "[13:43:25] non-ring atom 0 marked aromatic\n",
+      "[13:43:27] non-ring atom 0 marked aromatic\n",
+      "[13:43:27] non-ring atom 0 marked aromatic\n",
+      "[13:43:27] non-ring atom 0 marked aromatic\n",
+      "[13:43:29] non-ring atom 0 marked aromatic\n",
+      "[13:43:29] non-ring atom 0 marked aromatic\n",
+      "[13:43:29] non-ring atom 0 marked aromatic\n",
+      "[13:43:31] non-ring atom 0 marked aromatic\n",
+      "[13:43:31] non-ring atom 0 marked aromatic\n",
+      "[13:43:31] non-ring atom 0 marked aromatic\n",
+      "[13:43:32] non-ring atom 0 marked aromatic\n",
+      "[13:43:32] non-ring atom 0 marked aromatic\n",
+      "[13:43:32] non-ring atom 0 marked aromatic\n",
+      "[13:43:34] non-ring atom 0 marked aromatic\n",
+      "[13:43:34] non-ring atom 1 marked aromatic\n",
+      "[13:43:36] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:36] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:43] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:43] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:45] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:45] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:47] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:47] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:49] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:49] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:50] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:50] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:52] SMILES Parse Error: extra close parentheses while parsing: C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:52] SMILES Parse Error: Failed parsing SMILES 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:54] SMILES Parse Error: extra close parentheses while parsing: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)\n",
+      "[13:43:54] SMILES Parse Error: Failed parsing SMILES 'CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)' for input: 'CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)'\n",
+      "[13:43:54] SMILES Parse Error: extra close parentheses while parsing: C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c\n",
+      "[13:43:54] SMILES Parse Error: Failed parsing SMILES 'C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c' for input: 'C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c'\n",
+      "[13:43:54] SMILES Parse Error: extra close parentheses while parsing: C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:54] SMILES Parse Error: Failed parsing SMILES 'C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:56] non-ring atom 2 marked aromatic\n",
+      "[13:43:56] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:56] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:56] non-ring atom 2 marked aromatic\n",
+      "[13:43:58] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:58] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:58] non-ring atom 2 marked aromatic\n",
+      "[13:43:58] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:58] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:59] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)c(C)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccc(C)ccccccccccccc(C)ccccccccccccccccccccccc\n",
+      "[13:43:59] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)c(C)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccc(C)ccccccccccccc(C)ccccccccccccccccccccccc' for input: 'C(=O)O)O)c(C)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)ccccc(C)ccccccccccccc(C)ccccccccccccccccccccccc'\n",
+      "[13:43:59] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)c(C)O)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:59] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)c(C)O)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)c(C)O)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:43:59] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:43:59] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)O)c(C)O)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:01] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)c(C)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c\n",
+      "[13:44:01] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)c(C)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c' for input: 'C(=O)O)O)O)c(C)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c'\n",
+      "[13:44:01] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)c(C)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccc\n",
+      "[13:44:01] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)c(C)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccc' for input: 'C(=O)O)O)O)c(C)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)ccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:01] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)O)c(C)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c\n",
+      "[13:44:01] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)O)c(C)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c' for input: 'C(=O)O)O)O)O)c(C)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c'\n",
+      "[13:44:03] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C\n",
+      "[13:44:03] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C' for input: 'C(=O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C'\n",
+      "[13:44:03] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c\n",
+      "[13:44:03] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c' for input: 'C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c'\n",
+      "[13:44:03] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c\n",
+      "[13:44:03] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c' for input: 'C(=O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c(C)c'\n",
+      "[13:44:05] SMILES Parse Error: extra close parentheses while parsing: C/C/C/C/C/C1C/C/C/C/C/C/C/C/C/C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C\n",
+      "[13:44:05] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C/C/C1C/C/C/C/C/C/C/C/C/C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C' for input: 'C/C/C/C/C/C1C/C/C/C/C/C/C/C/C/C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C'\n",
+      "[13:44:05] SMILES Parse Error: extra close parentheses while parsing: C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)ccccc(C)cccccccccccccccc(C)cccccc(C)ccc(C)ccc(C\n",
+      "[13:44:05] SMILES Parse Error: Failed parsing SMILES 'C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)ccccc(C)cccccccccccccccc(C)cccccc(C)ccc(C)ccc(C' for input: 'C(=O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)ccccc(C)cccccccccccccccc(C)cccccc(C)ccc(C)ccc(C'\n",
+      "[13:44:05] SMILES Parse Error: extra close parentheses while parsing: C/C/C/C)C)C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O\n",
+      "[13:44:05] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C)C)C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O' for input: 'C/C/C/C)C)C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)c(C)O)O)O)O)O)O)O)O)O)O)O)O)O)O'\n",
+      "[13:44:07] SMILES Parse Error: extra close parentheses while parsing: C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H\n",
+      "[13:44:07] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H' for input: 'C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H'\n",
+      "[13:44:07] SMILES Parse Error: extra close parentheses while parsing: C/C/C1C/C/C/C/C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O\n",
+      "[13:44:07] SMILES Parse Error: Failed parsing SMILES 'C/C/C1C/C/C/C/C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O' for input: 'C/C/C1C/C/C/C/C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O[C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)c(C)O)O)O)O)O)O)O)O'\n",
+      "[13:44:07] SMILES Parse Error: extra close parentheses while parsing: C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2\n",
+      "[13:44:07] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2' for input: 'C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C)C)C)C)C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2'\n",
+      "[13:44:09] SMILES Parse Error: extra close parentheses while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[\n",
+      "[13:44:09] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2['\n",
+      "[13:44:09] SMILES Parse Error: syntax error while parsing: C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:09] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:09] SMILES Parse Error: unclosed ring for input: 'C/C/C/C1C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C'\n",
+      "[13:44:11] SMILES Parse Error: syntax error while parsing: C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:11] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:11] SMILES Parse Error: syntax error while parsing: C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:11] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:11] SMILES Parse Error: syntax error while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:11] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:12] SMILES Parse Error: syntax error while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:12] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:12] SMILES Parse Error: syntax error while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:12] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:12] SMILES Parse Error: syntax error while parsing: C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:12] SMILES Parse Error: Failed parsing SMILES 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:14] SMILES Parse Error: syntax error while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:14] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:14] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:14] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:14] SMILES Parse Error: syntax error while parsing: C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:14] SMILES Parse Error: Failed parsing SMILES 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:16] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:16] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:16] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:16] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:16] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:16] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1a85bc8f689b496589e70d8d7c9b3b6e",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Validation: |          | 0/? [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "[13:44:17] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c2c2c2c2c2c2c\n",
+      "[13:44:17] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c2c2c2c2c2c2c' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c2c2c2c2c2c2c'\n",
+      "[13:44:19] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:19] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:19] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c\n",
+      "[13:44:19] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c2c2c2c'\n",
+      "[13:44:19] SMILES Parse Error: syntax error while parsing: C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/\n",
+      "[13:44:19] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/' for input: 'C/C1=C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/C/'\n",
+      "[13:44:21] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:21] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:21] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c\n",
+      "[13:44:21] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2c2c'\n",
+      "[13:44:21] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:21] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:23] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:23] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:23] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:23] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:23] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:23] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:25] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:25] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:25] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:25] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:25] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:25] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:27] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:27] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:27] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:27] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:27] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:27] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:28] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:28] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:28] non-ring atom 2 marked aromatic\n",
+      "[13:44:28] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:28] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:30] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:30] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:30] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:30] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:30] non-ring atom 2 marked aromatic\n",
+      "[13:44:32] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:32] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:32] non-ring atom 2 marked aromatic\n",
+      "[13:44:32] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:32] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:34] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:34] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:34] SMILES Parse Error: unclosed ring for input: 'COcc1ncccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:34] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@\n",
+      "[13:44:34] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@' for input: 'C/C1=C/CC[C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@'\n",
+      "[13:44:35] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:35] SMILES Parse Error: unclosed ring for input: 'COc1nccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:35] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:37] SMILES Parse Error: unclosed ring for input: 'COc1nccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:37] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:37] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:39] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:39] SMILES Parse Error: unclosed ring for input: 'COc1nccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc'\n",
+      "[13:44:39] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:41] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:41] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2OC(=O)[C\n",
+      "[13:44:41] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2OC(=O)[C' for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2OC(=O)[C'\n",
+      "[13:44:41] SMILES Parse Error: extra open parentheses for input: 'COc1ncccccccccccccccccccccccccccccccc(C(=O)c(C(=O)Nc(C(=O)c(Cl)c(C(=O)cccc(C(=O)ccccc(C(=O)cccc(C(=O)ccccc(C'\n",
+      "[13:44:43] SMILES Parse Error: unclosed ring for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]'\n",
+      "[13:44:43] SMILES Parse Error: extra open parentheses for input: 'COc1nccccccccccccccccccccccccccc(C(=O)Nc(C(=O)c(C(=O)c(Cl)cccccc(C(=O)cccc(C(=O)cccc(C(=O)cccc(C(=O)cccc(C(=O'\n",
+      "[13:44:43] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:45] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:45] SMILES Parse Error: extra open parentheses for input: 'COc1ncccccccccccccccccccccccc(C(=O)Nc(C(=O)c(C(=O)c(Cl)cccccc(C(=O)cccc(C(=O)cccc(C(=O)cccc(C(=O)cccc(C(=O)cc'\n",
+      "[13:44:45] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:46] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:46] SMILES Parse Error: extra open parentheses for input: 'COc1nccccccccccccccccccc(C(=O)Nc(C(=O)c(C(=O)c(Cl)cccccc(C(=O)cccc(C(=O)ccc(C(=O)cccc(C(=O)ccc(C(=O)cccc(C(=O)'\n",
+      "[13:44:46] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:48] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:48] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:48] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccccccccccccccccccccccccccccc1'\n",
+      "[13:44:50] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:50] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccccccccccccccccccccccc1'\n",
+      "[13:44:50] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:52] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:52] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccccccccccccccccccccccccccc1'\n",
+      "[13:44:52] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:54] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccccccccccccccccccccccccc1'\n",
+      "[13:44:54] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:54] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:56] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:56] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccccccccccccccccccccccccccc1'\n",
+      "[13:44:56] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:44:58] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)ccccccccccccccccccccccccccccc1NC(=O)ccccc1'\n",
+      "[13:44:58] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "huggingface/tokenizers: The current process just got forked, after parallelism has already been used. Disabling parallelism to avoid deadlocks...\n",
+      "To disable this warning, you can either:\n",
+      "\t- Avoid using `tokenizers` before the fork if possible\n",
+      "\t- Explicitly set the environment variable TOKENIZERS_PARALLELISM=(true | false)\n",
+      "[13:45:00] SMILES Parse Error: ring closure 2 duplicates bond between atom 9 and atom 10 for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@H]2OC(=O)[C@H]2CC1'\n",
+      "[13:45:00] SMILES Parse Error: extra open parentheses for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccccccccccccccc1'\n",
+      "[13:45:02] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccccccc2)[C4)cccccccccccccccc1\n",
+      "[13:45:02] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccccccc2)[C4)cccccccccccccccc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccccccc2)[C4)cccccccccccccccc1'\n",
+      "[13:45:04] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccccccccccc2)[C4)cccccccccccccccccc1\n",
+      "[13:45:04] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccccccccccc2)[C4)cccccccccccccccccc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccccccccccc2)[C4)cccccccccccccccccc1'\n",
+      "[13:45:06] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)ccccccccccccccccccc1\n",
+      "[13:45:06] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)ccccccccccccccccccc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)ccccccccccccccccccc1'\n",
+      "[13:45:08] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)cccccccccccccccccccc1\n",
+      "[13:45:08] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)cccccccccccccccccccc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccccccccc2)[C4)cccccccccccccccccccc1'\n",
+      "[13:45:09] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccc2)[C4)ccccccccccccccccccc2)[C(=O)ccccccccccccc(C(=O)cc1\n",
+      "[13:45:09] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccc2)[C4)ccccccccccccccccccc2)[C(=O)ccccccccccccc(C(=O)cc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)ccccccccccccccccccc2)[C4)ccccccccccccccccccc2)[C(=O)ccccccccccccc(C(=O)cc1'\n",
+      "[13:45:11] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccc2)[C4)cccccccccccccccccc2)[C4)ccccccccccccccc1\n",
+      "[13:45:11] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccc2)[C4)cccccccccccccccccc2)[C4)ccccccccccccccc1' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4)cccccccccccccccc2)[C4)cccccccccccccccccc2)[C4)ccccccccccccccc1'\n",
+      "[13:45:13] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccc2)[C4)ccccccccccccccccc2)[C4)cccccccccccccc2)[C(=O)cccccc(C(=O)\n",
+      "[13:45:13] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccc2)[C4)ccccccccccccccccc2)[C4)cccccccccccccc2)[C(=O)cccccc(C(=O)' for input: 'CNC(=O)O[C@H]1COc2c(c(c(N3CCN(C4COC4)cccccccccccc2)[C4)ccccccccccccccccc2)[C4)cccccccccccccc2)[C(=O)cccccc(C(=O)'\n",
+      "[13:45:15] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)ccccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)cc2)[C(=O)cccccccccccc2)[C\n",
+      "[13:45:15] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)ccccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)cc2)[C(=O)cccccccccccc2)[C' for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)ccccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)cc2)[C(=O)cccccccccccc2)[C'\n",
+      "[13:45:16] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)ccccccccccc2)[C(=O)\n",
+      "[13:45:16] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)ccccccccccc2)[C(=O)' for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)ccccccccccc2)[C(=O)'\n",
+      "[13:45:18] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccc2)[C4)ccccccccc(C4)c2)[C4)ccccccc2)[C(=O)cccccccccc\n",
+      "[13:45:18] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccc2)[C4)ccccccccc(C4)c2)[C4)ccccccc2)[C(=O)cccccccccc' for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccc2)[C4)ccccccccc(C4)c2)[C4)ccccccc2)[C(=O)cccccccccc'\n",
+      "[13:45:20] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)cccccccccc2)[C(=O)c\n",
+      "[13:45:20] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)cccccccccc2)[C(=O)c' for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccccc2)[C4)cccccccccccccc2)[C4)cccccccccc(C4)c2)[C(=O)cccccccccc2)[C(=O)c'\n",
+      "[13:45:22] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)cccccc1'\n",
+      "[13:45:23] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2ccc(ccccccccccc(N3CCN(C4)cccccccccccccccccccccccccccccc2)[C(=O)cccccccccccccccccccccccccc\n",
+      "[13:45:24] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2ccc(ccccccccccc(N3CCN(C4)cccccccccccccccccccccccccccccc2)[C(=O)cccccccccccccccccccccccccc' for input: 'CNC(=O)O[C@H]1COc2ccc(ccccccccccc(N3CCN(C4)cccccccccccccccccccccccccccccc2)[C(=O)cccccccccccccccccccccccccc'\n",
+      "[13:45:24] SMILES Parse Error: extra open parentheses for input: 'COc1nccccccccccccccc2c(C(=O)Nc(Cl)cccccccccccc(C(=O)ccc(C(=O)NCcccccccccccccccccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:25] SMILES Parse Error: extra close parentheses while parsing: CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1\n",
+      "[13:45:25] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1' for input: 'CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1'\n",
+      "[13:45:27] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4)ccccccccccccccccccccccc2)[C4)ccccccccccccccc(C(=O)ccccccc2)[C(=O)cccccccc\n",
+      "[13:45:27] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4)ccccccccccccccccccccccc2)[C4)ccccccccccccccc(C(=O)ccccccc2)[C(=O)cccccccc' for input: 'CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4)ccccccccccccccccccccccc2)[C4)ccccccccccccccc(C(=O)ccccccc2)[C(=O)cccccccc'\n",
+      "[13:45:27] SMILES Parse Error: extra open parentheses for input: 'COc1nccccccc2c(C(=O)Nc(Cl)ccccccccccc(C(=O)NCccccccccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:29] SMILES Parse Error: extra open parentheses for input: 'COc1ncccc2cc(C(=O)Nc(Cl)cccccccccc(C(=O)NCcccccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:29] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(ccc(N3CCN(C4COC4)cccccccccccccc2)[C4)cccccccccccccc(C4)c2)[C4)ccccccccccccccc(C(=O)c2)[C(=O)\n",
+      "[13:45:29] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(ccc(N3CCN(C4COC4)cccccccccccccc2)[C4)cccccccccccccc(C4)c2)[C4)ccccccccccccccc(C(=O)c2)[C(=O)' for input: 'CNC(=O)O[C@H]1COc2c(ccc(N3CCN(C4COC4)cccccccccccccc2)[C4)cccccccccccccc(C4)c2)[C4)ccccccccccccccc(C(=O)c2)[C(=O)'\n",
+      "[13:45:31] SMILES Parse Error: extra close parentheses while parsing: CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1\n",
+      "[13:45:31] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1' for input: 'CNC(=O)O[C@H]1COc2c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)c1'\n",
+      "[13:45:33] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccccc2)[C4)cccc(C4)ccccc2)[C4)cccccc(C4)cc2)[C4)ccccc\n",
+      "[13:45:33] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccccc2)[C4)cccc(C4)ccccc2)[C4)cccccc(C4)cc2)[C4)ccccc' for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)cccccccc2)[C4)cccccccccccccc2)[C4)cccc(C4)ccccc2)[C4)cccccc(C4)cc2)[C4)ccccc'\n",
+      "[13:45:35] SMILES Parse Error: extra open parentheses for input: 'COc1ncccccc2cc(C(=O)Nc(Cl)ccccccccccccc(C(=O)NCcccccccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:35] SMILES Parse Error: syntax error while parsing: CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4COC4)ccccccccccccccccc2)[C4)ccccccccccccccccccccc2)[C(=O)ccccccccc(C(=O)cccc\n",
+      "[13:45:35] SMILES Parse Error: Failed parsing SMILES 'CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4COC4)ccccccccccccccccc2)[C4)ccccccccccccccccccccc2)[C(=O)ccccccccc(C(=O)cccc' for input: 'CNC(=O)O[C@H]1COc2c(cccccc(N3CCN(C4COC4)ccccccccccccccccc2)[C4)ccccccccccccccccccccc2)[C(=O)ccccccccc(C(=O)cccc'\n",
+      "[13:45:37] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)cccccccc1'\n",
+      "[13:45:38] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)cccc1'\n",
+      "[13:45:40] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(cccc(N3CCN(C4COC4)CC3)cccccc2)[C@@H]1NC(=O)ccccccccccc1'\n",
+      "[13:45:40] SMILES Parse Error: extra open parentheses for input: 'COc1ncccc2cc(C(=O)Nc(Cl)cccccccccc(C(=O)NCccccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:42] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(ccc(N3CCN(C4COC4)CC3)ccccc2)[C@@H]1NC(=O)cccccccccccc1'\n",
+      "[13:45:42] SMILES Parse Error: extra open parentheses for input: 'COc1nccc2cc(C(=O)Nc(Cl)cccccccccc(C(=O)NCccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:43] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)ccccc1'\n",
+      "[13:45:45] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)ccccccccc1'\n",
+      "[13:45:47] SMILES Parse Error: extra open parentheses for input: 'COc1nccc2ccc(C(=O)Nc(Cl)ccccccccc(C(=O)NCccccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:47] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(cccc(N3CCN(C4COC4)CC3)ccccc2)[C@@H]1NC(=O)cccccccccccccccc1'\n",
+      "[13:45:47] SMILES Parse Error: syntax error while parsing: C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C@@H]2CC1\n",
+      "[13:45:47] SMILES Parse Error: Failed parsing SMILES 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C@@H]2CC1' for input: 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C@@H]2CC1'\n",
+      "[13:45:49] SMILES Parse Error: extra open parentheses for input: 'COc1nccc2cc(C(=O)Nc(Cl)cccccccc(C(=O)NCcccccccc(C(=O)[nH]c2n1'\n",
+      "[13:45:49] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(ccc(N3CCN(C4COC4)CC3)ccc2)[C@@H]1NC(=O)ccccccccccccc1'\n",
+      "huggingface/tokenizers: The current process just got forked, after parallelism has already been used. Disabling parallelism to avoid deadlocks...\n",
+      "To disable this warning, you can either:\n",
+      "\t- Avoid using `tokenizers` before the fork if possible\n",
+      "\t- Explicitly set the environment variable TOKENIZERS_PARALLELISM=(true | false)\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "617030d469a14d7f83407b6d1ca8ffb3",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "Validation: |          | 0/? [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "[13:45:50] SMILES Parse Error: unclosed ring for input: 'CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)ccccc1'\n",
+      "`Trainer.fit` stopped: `max_epochs=100` reached.\n"
+     ]
+    }
+   ],
    "source": [
     "# Load dataset\n",
     "dataset = MassSpecDataset(\n",
@@ -1319,7 +1456,7 @@
     "    num_encoder_layers=4,\n",
     "    num_decoder_layers=4,\n",
     "    dropout=0.0,\n",
-    "    smiles_tokenizer=utils.get_smiles_bpe_tokenizer(),\n",
+    "    smiles_tokenizer=SmilesBPETokenizer(max_len=200),\n",
     "    k_predictions=1,\n",
     "    pre_norm=False,\n",
     "    max_smiles_len=100,\n",
@@ -1350,15 +1487,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 18,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "['COc1ncc2cc(C(=O)Nc3c(Cl)ccc(C(=O)NCc4cc(Cl)ccc4)c3)c(=O)[nH]c2n1', 'CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1', 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1']\n",
-      "[['COc1ncc2cc(C(=O)Nc3c(Cl)ccc(C(=O)NCc4cc(Cl)cc4)c(=O)[nH]c2n1'], ['CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)cc1ccccc(F)c1'], ['C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1']]\n"
+      "['CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1', 'COc1ncc2cc(C(=O)Nc3c(Cl)ccc(C(=O)NCc4cc(Cl)ccc4)c3)c(=O)[nH]c2n1', 'C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1']\n",
+      "[['CNC(=O)O[C@H]1COc2c(c(N3CCN(C4COC4)CC3)c2)[C@@H]1NC(=O)ccccc1'], ['C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1'], ['C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1']]\n"
      ]
     }
    ],
@@ -1366,7 +1503,7 @@
     "with torch.inference_mode():\n",
     "    batch = next(iter(data_module.train_dataloader()))\n",
     "    print(batch['mol'])\n",
-    "    print(model.decode_smiles(batch['spec'].float()))"
+    "    print(model.decode_smiles(batch))"
    ]
   },
   {