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iwatobipen/rxnmappertest.ipynb

Created May 17, 2020 13:14
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rxnmappertest.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:516: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint8 = np.dtype([(\"qint8\", np.int8, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:517: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_quint8 = np.dtype([(\"quint8\", np.uint8, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:518: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint16 = np.dtype([(\"qint16\", np.int16, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:519: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_quint16 = np.dtype([(\"quint16\", np.uint16, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:520: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint32 = np.dtype([(\"qint32\", np.int32, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorflow/python/framework/dtypes.py:525: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" np_resource = np.dtype([(\"resource\", np.ubyte, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:541: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint8 = np.dtype([(\"qint8\", np.int8, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:542: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_quint8 = np.dtype([(\"quint8\", np.uint8, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:543: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint16 = np.dtype([(\"qint16\", np.int16, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:544: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_quint16 = np.dtype([(\"quint16\", np.uint16, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:545: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" _np_qint32 = np.dtype([(\"qint32\", np.int32, 1)])\n",
"/home/iwatobipen/miniconda3/envs/chemoinfo/lib/python3.7/site-packages/tensorboard/compat/tensorflow_stub/dtypes.py:550: FutureWarning: Passing (type, 1) or '1type' as a synonym of type is deprecated; in a future version of numpy, it will be understood as (type, (1,)) / '(1,)type'.\n",
" np_resource = np.dtype([(\"resource\", np.ubyte, 1)])\n"
]
}
],
"source": [
"from rdkit import Chem\n",
"from rdkit.Chem import Draw\n",
"from rdkit.Chem import rdChemReactions\n",
"from rdkit.Chem.Draw import rdMolDraw2D\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"from IPython.display import SVG, display\n",
"from rxnmapper import RXNMapper"
]
},
{
"cell_type": "code",
"execution_count": 30,
"metadata": {},
"outputs": [],
"source": [
"def draw_chemical_reaction(smiles, highlightByReactant=False, font_scale=1.5):\n",
" rxn = rdChemReactions.ReactionFromSmarts(smiles, useSmiles=True)\n",
" trxn = rdChemReactions.ChemicalReaction(rxn)\n",
" for m in trxn.GetReactants():\n",
" moveAtomMapsToNotes(m)\n",
" for m in trxn.GetProducts():\n",
" moveAtomMapsToNotes(m)\n",
" d2d = rdMolDraw2D.MolDraw2DSVG(700, 200)\n",
" d2d.drawOptions().annotationFontScale=font_scale\n",
" d2d.DrawReaction(trxn, highlightByReactant=highlightByReactant)\n",
" d2d.FinishDrawing()\n",
" return d2d.GetDrawingText()\n",
"\n",
"def moveAtomMapsToNotes(m):\n",
" for at in m.GetAtoms():\n",
" if at.GetAtomMapNum():\n",
" at.SetProp('atomNote', str(at.GetAtomMapNum()))"
]
},
{
"cell_type": "code",
"execution_count": 31,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"Setting 'max_len_single_sentence' is now deprecated. This value is automatically set up.\n",
"Setting 'max_len_sentences_pair' is now deprecated. This value is automatically set up.\n"
]
}
],
"source": [
"rxn_mapper = RXNMapper()"
]
},
{
"cell_type": "code",
"execution_count": 36,
"metadata": {},
"outputs": [],
"source": [
"rxns = ['C=C.C=CC=C>>C1C=CCCC1',\n",
" 'c1ccccc1C(O)C#N.c1ccccc1C=O>>c1ccccc1-c2ncc(c3ccccc3)o2',\n",
" 'c1ccccc1OCC=C>>c1cc(O)c(CC=C)cc1',\n",
" 'C1C(=O)CCC1>>C1C(=O)OCCC1',\n",
" 'c1ccccc1C(=O).CN.CCN=C.c1ccccc1O>>CCN(C)C(=O)C(c1ccccc1)N(c2ccccc2)C'\n",
" ]\n",
"\n",
"outputs = rxn_mapper.get_attention_guided_atom_maps(rxns)"
]
},
{
"cell_type": "code",
"execution_count": 37,
"metadata": {},
"outputs": [
{
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"<path class=\"bond-7\" d=\"M 559.977,100 L 581.508,62.7064\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-8\" d=\"M 581.508,62.7064 L 624.571,62.7064\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"39.5429\" y=\"96.0526\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"107.468\" y=\"110.407\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"194.609\" y=\"98.52\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"254.334\" y=\"78.8155\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"271.491\" y=\"127.644\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"331.216\" y=\"107.939\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"660.457\" y=\"103.23\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"631.748\" y=\"152.955\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"574.331\" y=\"152.955\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"545.623\" y=\"103.23\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"574.331\" y=\"53.5049\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:21px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"631.748\" y=\"53.5049\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"150.559\" y=\"103.6\"><tspan>+</tspan></text>\n",
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"text": [
"Confidence: 0.27\n"
]
},
{
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"<path class=\"bond-23\" d=\"M 539.03,70.3884 L 550.087,70.3884\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<path class=\"bond-24\" d=\"M 562.35,79.3354 L 564.656,86.4318\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-24\" d=\"M 564.656,86.4318 L 566.961,93.5281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-25\" d=\"M 572.866,94.9719 L 597.45,102.96\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-31\" d=\"M 572.866,94.9719 L 564.422,101.107\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-31\" d=\"M 564.422,101.107 L 555.978,107.242\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-26\" d=\"M 597.45,102.96 L 602.824,128.243\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-26\" d=\"M 603.312,105.677 L 607.074,123.376\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-36\" d=\"M 597.45,102.96 L 616.659,85.6635\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-27\" d=\"M 602.824,128.243 L 627.407,136.231\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-28\" d=\"M 627.407,136.231 L 646.617,118.935\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-28\" d=\"M 626.829,129.795 L 640.276,117.687\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-29\" d=\"M 646.617,118.935 L 641.242,93.6511\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-30\" d=\"M 641.242,93.6511 L 616.659,85.6635\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-30\" d=\"M 635.957,97.3697 L 618.749,91.7783\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-33\" d=\"M 501.085,128.243 L 476.501,136.231\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-33\" d=\"M 495.799,124.525 L 478.591,130.116\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text dominant-baseline=\"central\" style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"39.0039\" y=\"97.4519\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"310.22\" y=\"130.284\"><tspan>N</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"279.255\" y=\"69.1605\"><tspan>OH</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"562.006\" y=\"71.6809\"><tspan>N</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"middle\" x=\"551.954\" y=\"111.458\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"49.5322\" y=\"129.432\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"69.8233\" y=\"101.909\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"77.5067\" y=\"77.2288\"><tspan>10</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"114.049\" y=\"72.813\"><tspan>11</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"141.628\" y=\"97.1909\"><tspan>12</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"130.103\" y=\"134.211\"><tspan>13</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"93.5602\" y=\"138.627\"><tspan>14</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"193.133\" y=\"118.258\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"201.613\" y=\"84.8528\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"234.782\" y=\"75.4938\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"254.36\" y=\"89.3529\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"272.877\" y=\"107.388\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"285.557\" y=\"122.154\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"322.351\" y=\"139.948\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"285.597\" y=\"57.2798\"><tspan>15</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"254.079\" y=\"135.951\"><tspan>16</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"217.823\" y=\"142.304\"><tspan>17</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"449.097\" y=\"123.536\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"456.263\" y=\"89.8244\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"489.041\" y=\"79.1742\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"509.146\" y=\"92.2563\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"521.903\" y=\"87.7717\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"533.965\" y=\"65.3564\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"573.447\" y=\"73.2277\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"582.005\" y=\"87.7717\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"587.845\" y=\"113.546\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"593.219\" y=\"138.83\"><tspan>10</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"629.199\" y=\"146.598\"><tspan>11</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"658.908\" y=\"124.867\"><tspan>12</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"650.847\" y=\"86.9417\"><tspan>13</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"614.867\" y=\"79.1742\"><tspan>14</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"551.954\" y=\"125.028\"><tspan>15</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"510.689\" y=\"138.83\"><tspan>16</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"474.71\" y=\"146.598\"><tspan>17</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"168.098\" y=\"105.65\"><tspan>+</tspan></text>\n",
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"<path class=\"bond-19\" d=\"M 574.069,88.8296 L 602.149,115.739\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-14\" d=\"M 583.332,51.0566 L 620.677,40.1927\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-15\" d=\"M 620.677,40.1927 L 648.757,67.1019\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-15\" d=\"M 619.507,49.8452 L 639.163,68.6816\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-16\" d=\"M 648.757,67.1019 L 639.493,104.875\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-17\" d=\"M 639.493,104.875 L 602.149,115.739\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-17\" d=\"M 631.719,99.0356 L 605.578,106.64\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-18\" d=\"M 602.149,115.739 L 598.312,131.384\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-18\" d=\"M 598.312,131.384 L 594.475,147.03\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"middle\" x=\"143.834\" y=\"112.437\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"588.128\" y=\"155.456\"><tspan>OH</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"38.7948\" y=\"66.0354\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"73.9682\" y=\"119.313\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"117.137\" y=\"75.0405\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"140.032\" y=\"132.48\"><tspan>10</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"166.051\" y=\"88.0947\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"178.525\" y=\"54.2283\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"227.636\" y=\"37.5786\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"266.611\" y=\"71.785\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"256.475\" y=\"122.641\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"207.364\" y=\"139.291\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"461.939\" y=\"77.5954\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"517.614\" y=\"66.3411\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"533.636\" y=\"115.201\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"560.028\" y=\"78.292\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"573.972\" y=\"45.0038\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"623.765\" y=\"30.5186\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"661.205\" y=\"66.3975\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"648.854\" y=\"116.762\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"616.189\" y=\"132.11\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:19px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"588.254\" y=\"175.315\"><tspan>10</tspan></text>\n",
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"<path class=\"bond-10\" d=\"M 477.33,105.481 L 503.266,60.5596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-11\" d=\"M 503.266,60.5596 L 520.836,60.5596\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-11\" d=\"M 520.836,60.5596 L 538.406,60.5596\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text dominant-baseline=\"central\" style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"180.457\" y=\"108.074\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"626.597\" y=\"108.074\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:17px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"540.136\" y=\"63.1531\"><tspan>O:7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"212.737\" y=\"109.371\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"146.706\" y=\"86.2626\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"109.786\" y=\"50.963\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"41.1228\" y=\"73.2729\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"41.1228\" y=\"145.469\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"109.786\" y=\"167.779\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"658.877\" y=\"109.371\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"594.039\" y=\"131.832\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"563.781\" y=\"169.266\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"494.621\" y=\"169.266\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"460.04\" y=\"109.371\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"494.621\" y=\"49.4762\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:25px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"555.136\" y=\"38.5146\"><tspan>7</tspan></text>\n",
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"<path class=\"bond-36\" d=\"M 635.965,144.38 L 646.923,135.714\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-37\" d=\"M 651.747,136.987 L 648.853,117.24\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-38\" d=\"M 648.853,117.24 L 630.304,109.874\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path class=\"bond-38\" d=\"M 644.597,119.845 L 631.613,114.688\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"106.39\" y=\"102.818\"><tspan>OH</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"194.164\" y=\"108.816\"><tspan>N</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"266.882\" y=\"96.5707\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"414.537\" y=\"102.917\"><tspan>NH</tspan><tspan style=\"baseline-shift:sub;font-size:4.5px;\">2</tspan><tspan/></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"559.003\" y=\"101.151\"><tspan>N</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"569.322\" y=\"69.0239\"><tspan>O</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"635.295\" y=\"78.744\"><tspan>C:10</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"596.101\" y=\"115.885\"><tspan>N</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"90.5369\" y=\"106.197\"><tspan>16</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"82.221\" y=\"126.362\"><tspan>17</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"55.6102\" y=\"126.362\"><tspan>18</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"38.9784\" y=\"103.317\"><tspan>19</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"55.6102\" y=\"80.271\"><tspan>20</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"82.221\" y=\"80.271\"><tspan>21</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"162.454\" y=\"111.254\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"179.019\" y=\"90.7143\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"192.957\" y=\"119.221\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"217.845\" y=\"105.499\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"275.011\" y=\"121.263\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"257.672\" y=\"89.7368\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"290.678\" y=\"100.012\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"298.867\" y=\"83.4004\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"324.826\" y=\"77.5466\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"346.12\" y=\"96.3692\"><tspan>11</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"337.221\" y=\"124.953\"><tspan>12</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"309.006\" y=\"128.363\"><tspan>13</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"416.689\" y=\"93.3376\"><tspan>14</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"396.73\" y=\"109.969\"><tspan>15</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"550.37\" y=\"138.996\"><tspan>1</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"568.081\" y=\"123.853\"><tspan>2</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"551.176\" y=\"107.84\"><tspan>3</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"537.999\" y=\"100.466\"><tspan>4</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"565.383\" y=\"85.5866\"><tspan>5</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"570.316\" y=\"59.6493\"><tspan>6</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"591.759\" y=\"86.7632\"><tspan>7</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"610.308\" y=\"94.13\"><tspan>8</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"628.374\" y=\"98.2057\"><tspan>9</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"649.246\" y=\"81.6986\"><tspan>10</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"647.996\" y=\"53.3057\"><tspan>11</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"620.655\" y=\"45.5467\"><tspan>12</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"596.692\" y=\"60.826\"><tspan>13</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"589.918\" y=\"113.928\"><tspan>14</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"577.991\" y=\"134.947\"><tspan>15</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"606.823\" y=\"129.941\"><tspan>16</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"609.717\" y=\"149.688\"><tspan>17</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"637.058\" y=\"157.447\"><tspan>18</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"661.022\" y=\"142.168\"><tspan>19</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"656.68\" y=\"112.547\"><tspan>20</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"629.821\" y=\"108.079\"><tspan>21</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"134.117\" y=\"103.6\"><tspan>+</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"238.261\" y=\"103.6\"><tspan>+</tspan></text>\n",
"<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"366.558\" y=\"103.6\"><tspan>+</tspan></text>\n",
"<path d=\"M 454.848,100 L 508.07,100\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 508.07,100 L 505.765,98.6695\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 508.07,100 L 505.765,101.331\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Confidence: 0.70\n"
]
}
],
"source": [
"for out in outputs:\n",
" display(SVG(draw_chemical_reaction(out['mapped_rxn'], highlightByReactant=True)))\n",
" print(f'Confidence: {out[\"confidence\"]:.2f}')"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.7"
}
},
"nbformat": 4,
"nbformat_minor": 4
}
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