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jose-manuel/gen_2d_rdkit.ipynb

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gen_2d_rdkit.ipynb
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Compare 2D coordinates generators in the RDKit"
]
},
{
"cell_type": "code",
"execution_count": 25,
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T09:41:36.063247Z",
"start_time": "2019-04-09T09:41:36.040266Z"
}
},
"outputs": [],
"source": [
"import pandas as pd\n",
"import numpy as np\n",
"# chemoinformatics\n",
"import rdkit\n",
"from rdkit.Chem import AllChem as Chem\n",
"from rdkit.Chem.rdCoordGen import AddCoords\n",
"from rdkit.Avalon import pyAvalonTools as pyAv\n",
"from rdkit.Chem import Draw\n",
"from rdkit.Chem.Draw import rdMolDraw2D\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"# notebook\n",
"from IPython.display import display, HTML"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T09:30:09.372383Z",
"start_time": "2019-04-09T09:30:09.362184Z"
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"rdkit 2018.09.1\n",
"pandas 0.23.4\n"
]
}
],
"source": [
"print(f\"rdkit {rdkit.__version__}\")\n",
"print(f\"pandas {pd.__version__}\")"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Test set"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
" A few structures that caught my attention while manually checking some molecules in the ChEMBL."
]
},
{
"cell_type": "code",
"execution_count": 38,
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T12:19:06.209952Z",
"start_time": "2019-04-09T12:19:06.194418Z"
}
},
"outputs": [],
"source": [
"ids = [ 'CHEMBL10705',\n",
" 'CHEMBL446445',\n",
" 'CHEMBL44872',\n",
" 'CHEMBL208204',\n",
" 'CHEMBL379755',\n",
" 'CHEMBL504404',\n",
" 'CHEMBL510058',\n",
" 'CHEMBL601092',\n",
" 'CHEMBL1079125',\n",
" 'CHEMBL1171624',\n",
" 'CHEMBL1477275',\n",
" 'CHEMBL1934733',\n",
" 'CHEMBL1973672',\n",
" 'CHEMBL2041536',\n",
" 'CHEMBL2203622',\n",
" 'CHEMBL3633061',\n",
" 'CHEMBL3621335',\n",
" ]\n",
"\n",
"smiles = [ 'COCC12NC(Cc3ccccc31)c1ccccc12',\n",
" 'c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1',\n",
" 'O=C(CCCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCNCCNCC1',\n",
" 'O=C(Oc1ccccc1)N1C2C3C(c4ccccc4)C4(CO)C1C1C(c5ccccc5)C2(CO)C3N(C(=O)Oc2ccccc2)C14',\n",
" 'CN1C2CCC1C1COC(=O)CCCCCCCCCCC(=O)Nc3ccc(cc3)C1C2',\n",
" 'CC12C(=O)CC=CC1=CCC1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4',\n",
" 'OC1C=CC=CCCCCCCC2C[NH+]3CCC=CC=CCCCCC4=CC(C[NH+](C4)C1)C2CC3',\n",
" 'CC1Cc2c(c(O)c3c(c2O)c2c4ccccc4c3c3ccccc32)CC1C',\n",
" 'CC12CCC3OC(=O)C45CC(CC(O)C4C34COC(OC1)C24)C1=C5OC2(CC1)C(=O)C13CC2CC(O)C1C12COC(O)C1C(C)(C)C(O)CC2OC3=O',\n",
" 'OCC12C(c3ccccc3)C3(CO)C4N(Cc5cccnc5)C1C1(CO)C(c5ccccc5)C4(CO)C3N(Cc3cccnc3)C21',\n",
" 'CC12CN3CC(=O)N4CC5(C)CN(CC(C)(C4)C5=O)C(=O)CN(C1)CC(C)(C3)C2=O',\n",
" 'C#CCN(CC#C)C12CC3CC(C)(CC(C1)c1ccccc13)C2',\n",
" 'Cc1cc(=O)c2c[nH][nH]cc3c(=O)cc(C)c4c(=O)oc5c(CO)c(O)c(C(=O)O)c(cnncc6c(C(=O)O)c(O)c(CO)c7oc(=O)c1c2oc67)c5oc34',\n",
" 'OC1C2C3CC4C1C1C2CC3C41',\n",
" 'Cn1c2cnc1OCCC=CCCCCOc1ccccc1-2',\n",
" 'COc1ccc2c(c1)CCN1OC3(CC21)C(OC)OC1OC2(C)CCC4C(C)CCC3C14OO2',\n",
" 'CC[N+]1(Cc2ccccc2[N+](=O)O)CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)O)CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3',\n",
" ]\n",
"\n",
"df = pd.DataFrame({'mol': [Chem.MolFromSmiles(x) for x in smiles]}, index=ids)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Methods"
]
},
{
"cell_type": "code",
"execution_count": 62,
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T13:02:33.468502Z",
"start_time": "2019-04-09T13:02:33.455877Z"
}
},
"outputs": [],
"source": [
"def display_mol_2d(mol, legend):\n",
" \"\"\"\n",
" Display a molecule using 3 different 2D coordinates generators.\n",
" \"\"\"\n",
" LEGENDS = ['AllChem', 'Avalon', 'CoordGen']\n",
" mols = []\n",
" legends = []\n",
" for i, f in enumerate([f1, f2, f3]):\n",
" mols.append(f(mol))\n",
" legends.append(f\"{legend} - {LEGENDS[i]}\")\n",
" return Draw.MolsToGridImage( mols, \n",
" molsPerRow=len(LEGENDS),\n",
" subImgSize=(300, 300),\n",
" legends=legends,\n",
" useSVG=True,\n",
" )\n",
"\n",
"def f1(mol):\n",
" mol = Chem.Mol(mol)\n",
" Chem.Compute2DCoords(mol)\n",
" return mol\n",
"\n",
"def f2(mol):\n",
" mol = Chem.Mol(mol)\n",
" pyAv.Generate2DCoords(mol)\n",
" return mol\n",
"\n",
"\n",
"def f3(mol):\n",
" mol = Chem.Mol(mol)\n",
" AddCoords(mol)\n",
" rescale(mol, f=1.4) # AddCoords seems to produced coordinates that are hard to display, so rescale them\n",
" return mol\n",
"\n",
"\n",
"def rescale(mol, f=1.4):\n",
" \"\"\"\n",
" Make the molecule look bigger by a given factor.\n",
"\n",
" Function inspired by this thread:\n",
" https://sourceforge.net/p/rdkit/mailman/message/35377781/\n",
" \"\"\"\n",
" tm = np.zeros((4, 4), np.double)\n",
" for i in range(3):\n",
" tm[i, i] = f\n",
" tm[3, 3] = 1.0\n",
" Chem.TransformMol(mol, tm)"
]
},
{
"cell_type": "code",
"execution_count": 63,
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T13:02:37.675364Z",
"start_time": "2019-04-09T13:02:33.895433Z"
},
"scrolled": true
},
"outputs": [
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"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"165.608\" y=\"92.9514\"><tspan>O</tspan></text>\n",
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"<path d=\"M 284.983,121.79 268.167,113.676\" 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 d=\"M 232.087,191.934 228.255,198.413\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 228.255,198.413 224.423,204.893\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 224.423,204.893 211.879,218.723\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 211.879,218.723 196.807,229.744\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 196.807,229.744 179.825,237.506\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 179.825,237.506 161.629,241.69\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 161.629,241.69 142.963,242.126\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 142.963,242.126 124.591,238.796\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 124.591,238.796 107.265,231.835\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 107.265,231.835 91.6955,221.529\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 91.6955,221.529 78.5191,208.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 78.5191,208.3 74.4182,202.051\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 74.4182,202.051 70.3174,195.802\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"59.1051\" y=\"123.531\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:4.5px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"232.128\" y=\"119.49\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:4.5px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"228.533\" y=\"191.934\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"62.8809\" y=\"195.802\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"62.3409\" y=\"288\"><tspan>CHEMBL446445 - AllChem</tspan></text>\n",
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"<path d=\"M 572.566,159.949 572.587,146.757\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 576.295,162.781 559.959,172.178\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 576.326,143.936 560.021,134.486\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 560.021,134.486 543.685,143.883\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 559.432,139.133 547.997,145.71\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 543.685,143.883 543.654,162.728\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 543.685,143.883 537.426,140.255\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 537.426,140.255 531.167,136.628\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 543.654,162.728 559.959,172.178\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 547.972,160.915 559.386,167.529\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 543.654,162.728 527.318,172.124\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 527.318,172.124 511.012,162.675\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 526.744,167.476 515.33,160.861\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 527.318,172.124 524.646,179.391\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 524.646,179.391 521.974,186.657\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 511.012,162.675 511.043,143.829\" 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 d=\"M 519.179,143.458 523.571,140.932\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<path d=\"M 509.546,105.574 497.425,110.779\" 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 d=\"M 478.255,97.1847 480.474,78.4701\" 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 d=\"M 407.575,82.6751 392.495,93.9013\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 411.951,64.3445 430.013,58.969\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 415.725,67.1173 428.369,63.3544\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 392.495,93.9013 387.875,99.3706\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 387.875,99.3706 383.256,104.84\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 383.227,111.686 387.841,117.203\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 387.841,117.203 392.454,122.719\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 387.476,110.945 390.705,114.807\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 390.705,114.807 393.935,118.669\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 376.576,108.925 369.188,110.215\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 369.188,110.215 361.799,111.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 392.454,122.719 385.98,140.418\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 385.98,140.418 367.415,143.66\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 382.553,137.226 369.557,139.495\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 367.415,143.66 355.325,129.204\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 367.415,143.66 367.415,151.504\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 367.415,151.504 367.415,159.348\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 355.325,129.204 336.76,132.446\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 351.898,126.012 338.903,128.281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 355.325,129.204 361.799,111.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 336.76,132.446 324.67,117.99\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 324.67,117.99 331.145,100.291\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 329.148,116.618 333.68,104.229\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 331.145,100.291 349.709,97.0489\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 349.709,97.0489 361.799,111.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 348.658,101.613 357.121,111.732\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 368.147,165.572 369.944,173.207\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 369.944,173.207 371.74,180.841\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 371.74,180.841 380.188,197.73\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 380.188,197.73 392.302,212.216\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 392.302,212.216 407.431,223.517\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 407.431,223.517 424.758,231.025\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 424.758,231.025 443.349,234.334\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 443.349,234.334 462.203,233.267\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 462.203,233.267 480.302,227.881\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 480.302,227.881 496.671,218.466\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 496.671,218.466 510.428,205.529\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 510.428,205.529 514.602,199.205\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 514.602,199.205 518.776,192.881\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"523.591\" y=\"137.856\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:4.5px;\">+</tspan><tspan/></text>\n",
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"<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"362.021\" y=\"165.572\"><tspan>NH</tspan></text>\n",
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"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"151.817\" y=\"162.839\"><tspan>N</tspan></text>\n",
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"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#00CC00\" x=\"226.319\" y=\"228.651\"><tspan>Cl</tspan></text>\n",
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"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"29.1302\" y=\"148.177\"><tspan>NH</tspan></text>\n",
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"<path d=\"M 586.364,153.822 585.07,146.487\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 585.07,146.487 583.777,139.151\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 579.733,133.24 574.639,128.965\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 574.639,128.965 569.544,124.69\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 569.544,124.69 551.645,124.69\" 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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"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"457.667\" y=\"112.302\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"442.364\" y=\"139.151\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"419.703\" y=\"178.401\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"419.703\" y=\"232.099\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#00CC00\" x=\"356.911\" y=\"232.099\"><tspan>Cl</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"397.042\" y=\"139.151\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"350.539\" y=\"112.302\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#00CC00\" x=\"380.753\" y=\"58.6044\"><tspan>Cl</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"535.371\" y=\"139.151\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"555.471\" y=\"178.401\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"578.132\" y=\"139.151\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"371.539\" y=\"288\"><tspan>CHEMBL44872 - Avalon</tspan></text>\n",
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"<path d=\"M 313.636,197.769 314.74,174.359\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 314.74,174.359 335.564,163.61\" 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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"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"435.561\" y=\"182.519\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"456.567\" y=\"148.97\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"518.946\" y=\"191.334\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"413.013\" y=\"100.771\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"413.303\" y=\"171.302\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"391.115\" y=\"205.461\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"372.496\" y=\"169.391\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"367.534\" y=\"288\"><tspan>CHEMBL208204 - Avalon</tspan></text>\n",
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"<path d=\"M 204.266,122.211 226.904,103.682\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"254.772\" y=\"147.768\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"188.091\" y=\"211.454\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"186.997\" y=\"255.789\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"41.2099\" y=\"47.696\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"79.354\" y=\"61.8096\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"62.3409\" y=\"288\"><tspan>CHEMBL379755 - AllChem</tspan></text>\n",
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"<path d=\"M 449.311,56.6746 468.963,50.2684\" 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 d=\"M 490.308,77.3173 486.031,97.539\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 490.838,103.083 462.765,112.235\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 490.838,103.083 501.059,130.584\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 462.765,112.235 440.802,92.4983\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 463.381,104.923 448.007,91.1069\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 501.059,130.584 525.978,114.743\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"549.189\" y=\"162.779\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"473.145\" y=\"217.977\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"463.896\" y=\"262.055\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"396.916\" y=\"109.382\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"410.221\" y=\"61.2189\"><tspan>NH</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"367.534\" y=\"288\"><tspan>CHEMBL379755 - Avalon</tspan></text>\n",
"<path d=\"M 877.491,175.553 867.735,169.938\" 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 d=\"M 852.801,157.015 850.448,144.951\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<path d=\"M 338.801,206.714 338.801,194.584\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 338.801,194.584 338.801,182.455\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"449.938\" y=\"166.008\"><tspan>OH</tspan></text>\n",
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"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"390.936\" y=\"124.061\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"439.059\" y=\"225.947\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"439.518\" y=\"159.019\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"446.924\" y=\"233.994\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"309.155\" y=\"226.041\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"334.32\" y=\"182.455\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"367.534\" y=\"288\"><tspan>CHEMBL504404 - Avalon</tspan></text>\n",
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"<path d=\"M 444.703,175.443 418.536,173.335\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 418.536,173.335 403.627,194.943\" 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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"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"367.534\" y=\"288\"><tspan>CHEMBL510058 - Avalon</tspan></text>\n",
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"<path d=\"M 718.966,126.716 721.801,117.283\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 705.664,142.892 698.177,144.529\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 698.177,144.529 690.689,146.166\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 770.988,167.849 793.307,153.861\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 793.307,153.861 815.48,166.528\" 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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"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"705.664\" y=\"145.686\"><tspan>NH</tspan><tspan style=\"baseline-shift:super;font-size:6px;\">+</tspan><tspan/></text>\n",
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"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"561.357\" y=\"149.192\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"443.411\" y=\"133.423\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"384.613\" y=\"111.333\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"406.935\" y=\"207.741\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"338.384\" y=\"196.783\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"341.357\" y=\"235.358\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"312.032\" y=\"218.7\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"353.13\" y=\"152.949\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"372.111\" y=\"120.074\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"363.529\" y=\"288\"><tspan>CHEMBL1079125 - Avalon</tspan></text>\n",
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"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"136.368\" y=\"69.0024\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"84.5017\" y=\"240.12\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"168.796\" y=\"144.662\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"224.098\" y=\"92.8438\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"58.3361\" y=\"288\"><tspan>CHEMBL1171624 - AllChem</tspan></text>\n",
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"<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"250.694\" y=\"261.469\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"236.615\" y=\"196.639\"><tspan>N</tspan></text>\n",
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"<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"212.975\" y=\"174.812\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"83.7077\" y=\"50.5401\"><tspan>O</tspan></text>\n",
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"<text style=\"font-size:14px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"58.9648\" y=\"148.092\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"58.3361\" y=\"288\"><tspan>CHEMBL1477275 - AllChem</tspan></text>\n",
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"<path d=\"M 347.835,227.644 338.618,231.582\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<path d=\"M 349.71,232.033 340.493,235.97\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 357.989,225.901 359.073,201.842\" 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 d=\"M 378.56,187.689 388.31,190.382\" 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 d=\"M 502.7,111.595 492.95,108.902\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 492.95,108.902 483.199,106.209\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 477.786,101.207 473.905,92.1216\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 473.905,92.1216 470.023,83.0364\" 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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"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"377.337\" y=\"120.705\"><tspan>NH</tspan></text>\n",
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"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"405.506\" y=\"67.9563\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"507.834\" y=\"38.2963\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"519.557\" y=\"77.3596\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"578.511\" y=\"106.865\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"561.538\" y=\"144.97\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"506.526\" y=\"187.428\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"544.565\" y=\"183.075\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"493.581\" y=\"186.532\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"477.352\" y=\"205.102\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"480.982\" y=\"259.771\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"476.294\" y=\"218.075\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"442.046\" y=\"281.693\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"369.827\" y=\"283.842\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"372.408\" y=\"245.726\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"332.127\" y=\"239.339\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"398.06\" y=\"198.077\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"475.771\" y=\"109.16\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"363.529\" y=\"288\"><tspan>CHEMBL1973672 - Avalon</tspan></text>\n",
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"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"29.9161\" y=\"193.523\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"122.683\" y=\"127.93\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"146.567\" y=\"122.596\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"163.251\" y=\"101.271\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"198.119\" y=\"126.188\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"227.775\" y=\"164.052\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"219.195\" y=\"163.67\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"223.218\" y=\"162.844\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"58.3361\" y=\"288\"><tspan>CHEMBL3633061 - AllChem</tspan></text>\n",
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"<path d=\"M 413.192,186.488 413.192,161.514\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 434.82,198.975 434.82,223.949\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 434.82,198.975 456.448,186.488\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 456.448,186.488 456.448,161.514\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 456.448,161.514 434.82,149.027\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 434.82,149.027 413.192,161.514\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 413.192,161.514 404.304,166.645\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 404.304,166.645 395.415,171.777\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 387.712,171.777 373.787,163.737\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"558.76\" y=\"223.488\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"489.993\" y=\"132.216\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"468.087\" y=\"119.729\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"451.857\" y=\"91.9966\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"414.533\" y=\"116.235\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"387.712\" y=\"128.177\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"387.712\" y=\"178.125\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:8px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"366.084\" y=\"165.638\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"363.529\" y=\"288\"><tspan>CHEMBL3633061 - Avalon</tspan></text>\n",
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"<path d=\"M 838.006,49.931 828.385,49.931\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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"<path d=\"M 92.7276,168.977 80.8509,159.66\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 80.8509,159.66 72.8768,146.844\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 72.8768,146.844 69.7672,132.073\" 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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"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"25.1391\" y=\"131.786\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"29.7022\" y=\"116.939\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"9.10613\" y=\"135.498\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"143.383\" y=\"104.136\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"178.844\" y=\"132.086\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"169.266\" y=\"107.825\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"159.35\" y=\"83.5653\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"229.589\" y=\"152.397\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"269.354\" y=\"130.73\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"269.694\" y=\"145.568\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"281.141\" y=\"123.256\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"162.384\" y=\"184.26\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"137.194\" y=\"177.337\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"119.98\" y=\"175.688\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"144.915\" y=\"203.863\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"58.3361\" y=\"288\"><tspan>CHEMBL3621335 - AllChem</tspan></text>\n",
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"<path d=\"M 486.972,81.9596 502.84,83.7861\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 502.84,83.7861 517.006,91.166\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 517.006,91.166 527.597,103.123\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"530.149\" y=\"120.844\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"570.093\" y=\"143.81\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"570.778\" y=\"128.323\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"581.833\" y=\"151.152\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"469.472\" y=\"171.664\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"429.082\" y=\"149.951\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"443.094\" y=\"172.418\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"456.767\" y=\"194.885\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"370.734\" y=\"149.251\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"331.095\" y=\"126.461\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"344.988\" y=\"118.568\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"316.419\" y=\"118.615\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"430.605\" y=\"102.332\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"475.236\" y=\"111.391\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"455.62\" y=\"93.9288\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"435.666\" y=\"76.467\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"363.529\" y=\"288\"><tspan>CHEMBL3621335 - Avalon</tspan></text>\n",
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"<path d=\"M 811.818,195.839 811.595,191.413\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 809.026,200.418 808.803,195.991\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 808.803,195.991 808.58,191.565\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 813.736,204.677 816.181,205.929\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 816.181,205.929 818.626,207.18\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 763.632,180.74 758.631,194.067\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 758.631,194.067 744.858,197.088\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 744.858,197.088 736.794,185.699\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 736.794,185.699 744.847,174.276\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 744.847,174.276 742.61,169.052\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 742.61,169.052 740.373,163.827\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 741.364,158.796 745.583,153.663\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 745.583,153.663 749.803,148.531\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 737.115,161.038 730.92,160.262\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 730.92,160.262 724.726,159.486\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 749.803,148.531 763.59,150.644\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 749.803,148.531 744.469,134.687\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 746.186,147.54 742.452,137.849\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 744.469,134.687 729.82,132.301\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 744.469,134.687 757.211,119.742\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 731.219,131.733 729.108,126.529\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 729.108,126.529 726.998,121.325\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 728.421,132.868 726.311,127.663\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 726.311,127.663 724.2,122.459\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 729.82,132.301 725.715,137.607\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 725.715,137.607 721.611,142.913\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 720.571,147.944 722.648,153.715\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 722.648,153.715 724.726,159.486\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 717.484,144.991 711.732,143.837\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 711.732,143.837 705.979,142.684\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 723.539,158.552 720.217,162.775\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 720.217,162.775 716.894,166.997\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 725.912,160.419 722.589,164.642\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 722.589,164.642 719.266,168.864\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 705.979,142.684 709.459,129.413\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 709.459,129.413 701.719,118.212\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 701.719,118.212 710.798,107.64\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 710.798,107.64 724.957,106.629\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"722.379\" y=\"95.443\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"678.874\" y=\"113.958\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"689.747\" y=\"123.092\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"663.892\" y=\"118.015\"><tspan>HO</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"784.297\" y=\"90.0857\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"781.68\" y=\"131.813\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"795.021\" y=\"110.635\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"807.929\" y=\"90.221\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"774.669\" y=\"182.817\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"807.611\" y=\"205.877\"><tspan>N</tspan><tspan style=\"baseline-shift:super;font-size:3.75px;\">+</tspan><tspan/></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"807.611\" y=\"191.489\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"818.626\" y=\"212.015\"><tspan>OH</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"737.115\" y=\"163.827\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"722.229\" y=\"121.892\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"717.484\" y=\"147.944\"><tspan>N</tspan></text>\n",
"<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"713.751\" y=\"172.962\"><tspan>O</tspan></text>\n",
"<text style=\"font-size:12px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"652.322\" y=\"288\"><tspan>CHEMBL3621335 - CoordGen</tspan></text>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"for rowid, row in df.iterrows():\n",
" display(display_mol_2d(row['mol'], rowid))"
]
},
{
"cell_type": "markdown",
"metadata": {
"ExecuteTime": {
"end_time": "2019-04-09T09:55:01.566487Z",
"start_time": "2019-04-09T09:55:01.328804Z"
}
},
"source": [
"## Results"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"- Cases where no significant differences are found:\n",
" - fine: \n",
" CHEMBL10705, CHEMBL2041536\n",
" - not so great: \n",
" CHEMBL208204, CHEMBL1171624\n",
"\n",
"\n",
"- Cases where CoordGen performs better: \n",
"CHEMBL446445, CHEMBL44872, CHEMBL379755, CHEMBL504404, CHEMBL510058 \n",
"CHEMBL601092, CHEMBL1477275, CHEMBL1934733, CHEMBL1973672, CHEMBL2203622 \n",
"CHEMBL3633061, CHEMBL3621335 \n",
"\n",
"\n",
"- Cases where CoordGen performs worse: \n",
" CHEMBL1079125\n"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"How do I know when I should use a function over another?"
]
}
],
"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": "3.6.6"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
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