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index.html
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<html>
<meta charset="utf-8">
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<meta http-equiv="X-UA-Compatible" content="ie=edge">
<link rel="shortcut icon" type="image/jpg" href="favicon.ico"/>
<title> Siddhant Rahm Lab</title>
<style>
#mols2grid.gridcontainer {
display: block;
padding-left: 1em;
max-width: 882px;
width: 882px;
}
#mols2grid .cell {
border: 1px solid #cccccc;
text-align: center;
vertical-align: top;
max-width: 290px;
width: 290px;
font-family: roboto, sans-serif;
font-size: 15pt;
padding: 0;
margin: 0;
float: left;
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#mols2grid .cell:hover {
background-color: #f5a841;
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text-overflow: ellipsis;
display: block;
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#mols2grid .arrow-asc:after {
content: '↑';
text-align: right;
float:right;
}
#mols2grid .arrow-desc:after {
content: '↓';
text-align: right;
float:right;
}
</style>
<link href="https://afeld.github.io/emoji-css/emoji.css" rel="stylesheet">
<script src="https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js"></script>
<link rel="stylesheet" href="https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/css/bootstrap.min.css" integrity="sha384-B0vP5xmATw1+K9KRQjQERJvTumQW0nPEzvF6L/Z6nronJ3oUOFUFpCjEUQouq2+l" crossorigin="anonymous">
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<script src="https://unpkg.com/@rdkit/rdkit@2021.3.2/Code/MinimalLib/dist/RDKit_minimal.js"></script>
</head>
<body>
<H5> The Thermodynamics of Forming HCN-derived Macromolecules and Polymers: A Quantum Chemical Study </H5>
<div id="mols2grid" class="gridcontainer">
<div class="row">
<div class="list"><div class="cell" data-mols2grid-id="0"><div class="data data-id"></div><div class="data data-img mols2grid-tooltip" data-toggle="popover" data-content="foo"></div><div class="data data-class"></div><div class="data data-smiles" style="display: none;"></div></div></div>
</div>
<div class="row">
<ul class="pagination pt-3 pl-3 col"></ul>
<div class="dropdown float-right col-1 py-3 mr-4">
<button class="btn btn-light dropdown-toggle" type="button" id="sortDropdown" data-toggle="dropdown" aria-haspopup="true" aria-expanded="false">
Sort by
</button>
<div class="dropdown-menu" aria-labelledby="sortDropdownMenu">
<button class="dropdown-item sort-btn arrow-asc active" type="button" data-name="mols2grid-id">Index</button>
<button class="dropdown-item sort-btn" type="button" data-name="data-id">Id</button>
<button class="dropdown-item sort-btn" type="button" data-name="data-class">Class</button>
</div>
</div>
<div class="input-group float-right col-4 py-3 mr-3 ml-2">
<input type="text" id="searchbar" class="form-control" placeholder="Search" aria-label="Search" aria-describedby="basic-addon1">
<div class="input-group-append">
<button id="searchBtn" class="btn btn-light dropdown-toggle" type="button" data-toggle="dropdown" aria-haspopup="true" aria-expanded="false">🔎</button>
<div class="dropdown-menu dropdown-menu-right">
<button id="txtSearch" class="search-btn dropdown-item active">Text</button>
<button id="smartsSearch" class="search-btn dropdown-item">SMARTS</button>
</div>
</div>
</div>
</div>
</div>
<script>
// RDKit
onRuntimeInitialized: initRDKitModule().then(function(instance) {
RDKitModule = instance;
console.log('RDKit version: ' + RDKitModule.version());
});
// pages
var listObj = new List('mols2grid',
{
valueNames: [{data: ['mols2grid-id']}, 'data-img', 'data-id', 'data-smiles', 'data-class', {attr: 'data-content', name: 'mols2grid-tooltip'}, { attr: 'style', name: 'style-Name' }],
item: '<div class="cell" data-mols2grid-id="0"><div class="data data-id"></div><div class="data data-img mols2grid-tooltip" data-toggle="popover" data-content="foo"></div><div class="data data-class"></div><div class="data data-smiles" style="display: none;"></div></div>',
page: 9,
pagination: {
name: "pagination",
item: '<li class="page-item"><a class="page page-link" href="#" onclick="event.preventDefault()"></a></li>',
innerWindow: 1,
outerWindow: 1,
},
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listObj.remove("mols2grid-id", "0")
listObj.add([{"data-id": 1, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 202.585,74.0221 L 188.979,81.8647' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 188.979,81.8647 L 175.373,89.7073' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 206.181,80.26 L 192.575,88.1026' 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class='atom-3' d='M 78.7152 88.5651\nL 81.0192 88.5651\nL 81.0192 95.7891\nL 89.7072 95.7891\nL 89.7072 88.5651\nL 92.0112 88.5651\nL 92.0112 105.557\nL 89.7072 105.557\nL 89.7072 97.7091\nL 81.0192 97.7091\nL 81.0192 105.557\nL 78.7152 105.557\nL 78.7152 88.5651\n' fill='#0000FF'/>\n<path class='atom-3' d='M 96.6912 88.5651\nL 102.259 97.5651\nQ 102.811 98.4531, 103.699 100.061\nQ 104.587 101.669, 104.635 101.765\nL 104.635 88.5651\nL 106.891 88.5651\nL 106.891 105.557\nL 104.563 105.557\nL 98.5872 95.7171\nQ 97.8912 94.5651, 97.1472 93.2451\nQ 96.4272 91.9251, 96.2112 91.5171\nL 96.2112 105.557\nL 94.0032 105.557\nL 94.0032 88.5651\nL 96.6912 88.5651\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 0, "data-smiles": "C=NC=N", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Unit 1</span><br><strong>\u0394E-Vac</strong>: -3.26 kcal/mol<br><strong>\u0394E-Solv</strong>: -8.62 kcal/mol<br><strong>\u0394G-298.15 K</strong>: 2.31 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -2.74 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -0.21 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -5.09 kcal/mol", "style-Name": "color: red"}, {"data-id": 2, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 148.264,57.7893 L 144.04,97.5653' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 154.79,64.516 L 151.833,92.3592' 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106.559 111.153\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 1, "data-smiles": "C1=C(NC=N1)N", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Unit 2</span><br><strong>\u0394E-Vac</strong>: -20.87 kcal/mol<br><strong>\u0394E-Solv</strong>: -27.39 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -15.14 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -19.50 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -17.53 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -23.31 kcal/mol", "style-Name": "color: red"}, {"data-id": 3, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> 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style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-1 atom-3' d='M 145.072,102.505 L 110.36,122.377' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='atom-2' d='M 142.399 56.1334\nL 146.575 62.8834\nQ 146.989 63.5494, 147.655 64.7554\nQ 148.321 65.9614, 148.357 66.0334\nL 148.357 56.1334\nL 150.049 56.1334\nL 150.049 68.8774\nL 148.303 68.8774\nL 143.821 61.4974\nQ 143.299 60.6334, 142.741 59.6434\nQ 142.201 58.6534, 142.039 58.3474\nL 142.039 68.8774\nL 140.383 68.8774\nL 140.383 56.1334\nL 142.399 56.1334\n' fill='#0000FF'/>\n<path class='atom-2' d='M 151.579 56.1334\nL 153.307 56.1334\nL 153.307 61.5514\nL 159.823 61.5514\nL 159.823 56.1334\nL 161.551 56.1334\nL 161.551 68.8774\nL 159.823 68.8774\nL 159.823 62.9914\nL 153.307 62.9914\nL 153.307 68.8774\nL 151.579 68.8774\nL 151.579 56.1334\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 2, "data-smiles": "CC(=N)C", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Unit 4</span><br><strong>\u0394E-Vac</strong>: -8.15 kcal/mol<br><strong>\u0394E-Solv</strong>: 13.72 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -2.4 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -6.25 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -5.08 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -9.51 kcal/mol", "style-Name": "color: red"}, {"data-id": 4, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 165.269,55.9443 L 165.189,95.9443' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 165.189,95.9443 L 150.765,104.232' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 150.765,104.232 L 136.342,112.521' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 157.274,92.188 L 147.178,97.9897' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 147.178,97.9897 L 137.081,103.791' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-1 atom-6' d='M 165.189,95.9443 L 179.572,104.288' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-1 atom-6' d='M 179.572,104.288 L 193.956,112.632' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 124.676,112.49 L 110.292,104.149' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 110.292,104.149 L 95.9086,95.8083' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 99.5086,95.8155 L 99.5412,79.5015' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 99.5412,79.5015 L 99.5738,63.1875' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 92.3086,95.8011 L 92.3412,79.4871' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 92.3412,79.4871 L 92.3738,63.1731' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-3 atom-5' d='M 95.9086,95.8083 L 61.2206,115.736' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='atom-2' d='M 127.692 109.5\nL 131.868 116.25\nQ 132.282 116.916, 132.948 118.122\nQ 133.614 119.328, 133.65 119.4\nL 133.65 109.5\nL 135.342 109.5\nL 135.342 122.244\nL 133.596 122.244\nL 129.114 114.864\nQ 128.592 114, 128.034 113.01\nQ 127.494 112.02, 127.332 111.714\nL 127.332 122.244\nL 125.676 122.244\nL 125.676 109.5\nL 127.692 109.5\n' fill='#0000FF'/>\n<path class='atom-4' d='M 93.1716 49.4363\nL 97.3476 56.1863\nQ 97.7616 56.8523, 98.4276 58.0583\nQ 99.0936 59.2643, 99.1296 59.3363\nL 99.1296 49.4363\nL 100.822 49.4363\nL 100.822 62.1803\nL 99.0756 62.1803\nL 94.5936 54.8003\nQ 94.0716 53.9363, 93.5136 52.9463\nQ 92.9736 51.9563, 92.8116 51.6503\nL 92.8116 62.1803\nL 91.1556 62.1803\nL 91.1556 49.4363\nL 93.1716 49.4363\n' fill='#0000FF'/>\n<path class='atom-4' d='M 102.352 49.4363\nL 104.08 49.4363\nL 104.08 54.8543\nL 110.596 54.8543\nL 110.596 49.4363\nL 112.324 49.4363\nL 112.324 62.1803\nL 110.596 62.1803\nL 110.596 56.2943\nL 104.08 56.2943\nL 104.08 62.1803\nL 102.352 62.1803\nL 102.352 49.4363\n' fill='#0000FF'/>\n<path class='atom-6' d='M 196.972 109.644\nL 201.148 116.394\nQ 201.562 117.06, 202.228 118.266\nQ 202.894 119.472, 202.93 119.544\nL 202.93 109.644\nL 204.622 109.644\nL 204.622 122.388\nL 202.876 122.388\nL 198.394 115.008\nQ 197.872 114.144, 197.314 113.154\nQ 196.774 112.164, 196.612 111.858\nL 196.612 122.388\nL 194.956 122.388\nL 194.956 109.644\nL 196.972 109.644\n' fill='#0000FF'/>\n<path class='atom-6' d='M 206.152 109.644\nL 207.88 109.644\nL 207.88 115.062\nL 214.396 115.062\nL 214.396 109.644\nL 216.124 109.644\nL 216.124 122.388\nL 214.396 122.388\nL 214.396 116.502\nL 207.88 116.502\nL 207.88 122.388\nL 206.152 122.388\nL 206.152 109.644\n' fill='#0000FF'/>\n<path class='atom-6' d='M 216.741 121.941\nQ 217.05 121.145, 217.787 120.706\nQ 218.523 120.254, 219.545 120.254\nQ 220.816 120.254, 221.529 120.943\nQ 222.242 121.632, 222.242 122.856\nQ 222.242 124.103, 221.315 125.268\nQ 220.4 126.432, 218.5 127.81\nL 222.384 127.81\nL 222.384 128.76\nL 216.718 128.76\nL 216.718 127.964\nQ 218.286 126.848, 219.212 126.016\nQ 220.151 125.184, 220.602 124.436\nQ 221.054 123.688, 221.054 122.915\nQ 221.054 122.107, 220.65 121.656\nQ 220.246 121.205, 219.545 121.205\nQ 218.868 121.205, 218.416 121.478\nQ 217.965 121.751, 217.644 122.357\nL 216.741 121.941\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 3, "data-smiles": "CC(=NC(=N)C)N", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Unit 6</span><br><strong>\u0394E-Vac</strong>: -8.34 kcal/mol<br><strong>\u0394E-Solv</strong>: -9.37 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -3.01 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -3.13 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -5.43 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -6.15 kcal/mol", "style-Name": "color: red"}, {"data-id": 5, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 234.83,84.176 L 221.236,92.039' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 221.236,92.039 L 207.642,99.9021' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 192.754,99.9163 L 179.152,92.0742' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 179.152,92.0742 L 165.55,84.232' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 169.15,84.2291 L 169.138,68.9771' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 169.138,68.9771 L 169.126,53.7251' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 161.95,84.2349 L 161.938,68.9829' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 161.938,68.9829 L 161.926,53.7309' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-2 atom-4' d='M 165.55,84.232 L 130.918,104.264' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-4 atom-5' d='M 130.918,104.264 L 130.95,144.264' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-4 atom-6' d='M 130.918,104.264 L 96.27,84.288' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-6 atom-6 atom-7' d='M 96.27,84.288 L 82.664,76.4485' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-6 atom-6 atom-7' d='M 82.664,76.4485 L 69.0579,68.609' 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95.712\nL 202.01 104.712\nQ 202.562 105.6, 203.45 107.208\nQ 204.338 108.816, 204.386 108.912\nL 204.386 95.712\nL 206.642 95.712\nL 206.642 112.704\nL 204.314 112.704\nL 198.338 102.864\nQ 197.642 101.712, 196.898 100.392\nQ 196.178 99.072, 195.962 98.664\nL 195.962 112.704\nL 193.754 112.704\nL 193.754 95.712\nL 196.442 95.712\n' fill='#0000FF'/>\n<path class='atom-1' d='M 193.55 114.403\nL 195.854 114.403\nL 195.854 121.627\nL 204.542 121.627\nL 204.542 114.403\nL 206.846 114.403\nL 206.846 131.395\nL 204.542 131.395\nL 204.542 123.547\nL 195.854 123.547\nL 195.854 131.395\nL 193.55 131.395\nL 193.55 114.403\n' fill='#0000FF'/>\n<path class='atom-3' d='M 161.762 35.736\nL 167.33 44.736\nQ 167.882 45.624, 168.77 47.232\nQ 169.658 48.84, 169.706 48.936\nL 169.706 35.736\nL 171.962 35.736\nL 171.962 52.728\nL 169.634 52.728\nL 163.658 42.888\nQ 162.962 41.736, 162.218 40.416\nQ 161.498 39.096, 161.282 38.688\nL 161.282 52.728\nL 159.074 52.728\nL 159.074 35.736\nL 161.762 35.736\n' 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kcal/mol<br><strong>\u0394G-93.6 K</strong>: -11.03 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -15.40 kcal/mol", "style-Name": "color: red"}, {"data-id": 6, "data-class": "Monomer Unit", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 214.28,123.207 L 179.6,103.279' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 183.2,103.272 L 183.169,88.0196' 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class='bond-4 atom-4 atom-5' d='M 89.298,115.61 L 75.72,123.487' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='atom-2' d='M 175.764 54.7828\nL 181.332 63.7828\nQ 181.884 64.6708, 182.772 66.2788\nQ 183.66 67.8868, 183.708 67.9828\nL 183.708 54.7828\nL 185.964 54.7828\nL 185.964 71.7748\nL 183.636 71.7748\nL 177.66 61.9348\nQ 176.964 60.7828, 176.22 59.4628\nQ 175.5 58.1428, 175.284 57.7348\nL 175.284 71.7748\nL 173.076 71.7748\nL 173.076 54.7828\nL 175.764 54.7828\n' fill='#0000FF'/>\n<path class='atom-2' d='M 188.004 54.7828\nL 190.308 54.7828\nL 190.308 62.0068\nL 198.996 62.0068\nL 198.996 54.7828\nL 201.3 54.7828\nL 201.3 71.7748\nL 198.996 71.7748\nL 198.996 63.9268\nL 190.308 63.9268\nL 190.308 71.7748\nL 188.004 71.7748\nL 188.004 54.7828\n' fill='#0000FF'/>\n<path class='atom-4' d='M 106.564 94.9188\nL 112.132 103.919\nQ 112.684 104.807, 113.572 106.415\nQ 114.46 108.023, 114.508 108.119\nL 114.508 94.9188\nL 116.764 94.9188\nL 116.764 111.911\nL 114.436 111.911\nL 108.46 102.071\nQ 107.764 100.919, 107.02 99.5988\nQ 106.3 98.2788, 106.084 97.8708\nL 106.084 111.911\nL 103.876 111.911\nL 103.876 94.9188\nL 106.564 94.9188\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 5, "data-smiles": "CC(=N)C=NC", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Unit 8</span><br><strong>\u0394E-Vac</strong>: -7.88kcal/mol<br><strong>\u0394E-Solv</strong>: -16.79 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -2.69 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -11.24 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -4.98 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -13.06 kcal/mol", "style-Name": "color: red"}, {"data-id": 7, "data-class": "Molecule", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n 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101.632 96.6047\nL 101.632 86.7047\nL 103.324 86.7047\nL 103.324 99.4487\nL 101.578 99.4487\nL 97.0958 92.0687\nQ 96.5738 91.2047, 96.0158 90.2147\nQ 95.4758 89.2247, 95.3138 88.9187\nL 95.3138 99.4487\nL 93.6578 99.4487\nL 93.6578 86.7047\nL 95.6738 86.7047\n' fill='#0000FF'/>\n<path class='atom-3' d='M 199.578 66.6247\nL 203.754 73.3747\nQ 204.168 74.0407, 204.834 75.2467\nQ 205.5 76.4527, 205.536 76.5247\nL 205.536 66.6247\nL 207.228 66.6247\nL 207.228 79.3687\nL 205.482 79.3687\nL 201 71.9887\nQ 200.478 71.1247, 199.92 70.1347\nQ 199.38 69.1447, 199.218 68.8387\nL 199.218 79.3687\nL 197.562 79.3687\nL 197.562 66.6247\nL 199.578 66.6247\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 6, "data-smiles": "C(=N)C#N", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">HCN Dimer</span><br><strong>\u0394E-Vac</strong>: 1.1 kcal/mol<br><strong>\u0394E-Solv</strong>: -4.7 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -1.61 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -6.01 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -0.74 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -4.16 kcal/mol", "style-Name": "color: red"}, {"data-id": 8, "data-class": "Molecule", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 179.656,110.004 L 194.052,118.329' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 194.052,118.329 L 208.447,126.655' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 180.37,118.734 L 192.606,125.811' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 192.606,125.811 L 204.843,132.887' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 187.579,106.269 L 199.815,113.345' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 199.815,113.345 L 212.052,120.422' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-0 atom-2' d='M 179.656,110.004 L 145.032,89.972' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 145.032,89.972 L 110.376,109.948' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-2 atom-5' d='M 145.032,89.972 L 145.045,73.658' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-2 atom-5' d='M 145.045,73.658 L 145.058,57.344' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 110.376,109.948 L 95.9645,118.252' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' 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53.428, 148.205 53.5\nL 148.205 43.6\nL 149.897 43.6\nL 149.897 56.344\nL 148.151 56.344\nL 143.669 48.964\nQ 143.147 48.1, 142.589 47.11\nQ 142.049 46.12, 141.887 45.814\nL 141.887 56.344\nL 140.231 56.344\nL 140.231 43.6\nL 142.247 43.6\n' fill='#0000FF'/>\n<path class='atom-5' d='M 151.427 43.6\nL 153.155 43.6\nL 153.155 49.018\nL 159.671 49.018\nL 159.671 43.6\nL 161.399 43.6\nL 161.399 56.344\nL 159.671 56.344\nL 159.671 50.458\nL 153.155 50.458\nL 153.155 56.344\nL 151.427 56.344\nL 151.427 43.6\n' fill='#0000FF'/>\n<path class='atom-5' d='M 162.017 55.8969\nQ 162.326 55.1009, 163.062 54.6614\nQ 163.799 54.2099, 164.82 54.2099\nQ 166.092 54.2099, 166.804 54.899\nQ 167.517 55.588, 167.517 56.8116\nQ 167.517 58.059, 166.591 59.2233\nQ 165.676 60.3875, 163.775 61.7656\nL 167.66 61.7656\nL 167.66 62.716\nL 161.993 62.716\nL 161.993 61.92\nQ 163.561 60.8033, 164.488 59.9717\nQ 165.426 59.1401, 165.878 58.3917\nQ 166.329 57.6432, 166.329 56.871\nQ 166.329 56.0632, 165.925 55.6118\nQ 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K</strong>: -6.53 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -11.30 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -6.31 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -11.53 kcal/mol", "style-Name": "color: red"}, {"data-id": 10, "data-class": "Molecule", "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='290px' height='180px' viewBox='0 0 290 180'>\n<!-- END OF HEADER -->\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='290' height='180' x='0' y='0'> </rect>\n<path class='bond-0 atom-0 atom-1' d='M 215.696,119.786 L 215.738,103.472' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-0 atom-0 atom-1' d='M 215.738,103.472 L 215.781,87.1584' 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atom-4 atom-0' d='M 85.4405,97.5741 L 76.37,110.08' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 105.739,140.515 L 121.838,135.27' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-1 atom-1 atom-2' d='M 121.838,135.27 L 137.938,130.024' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 137.938,130.024 L 137.906,90.024' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-2 atom-2 atom-3' d='M 130.733,124.03 L 130.711,96.0298' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-10 atom-8 atom-2' d='M 166.761,146.638 L 152.349,138.331' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-10 atom-8 atom-2' d='M 152.349,138.331 L 137.938,130.024' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 137.906,90.024 L 121.798,84.805' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-3 atom-3 atom-4' d='M 121.798,84.805 L 105.691,79.5859' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-4 atom-3 atom-5' d='M 137.906,90.024 L 172.53,70' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-5 atom-6' d='M 172.53,70 L 186.941,78.3069' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-5 atom-6' d='M 186.941,78.3069 L 201.353,86.6138' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-5 atom-6' d='M 173.258,78.73 L 183.346,84.5448' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-5 atom-5 atom-6' d='M 183.346,84.5448 L 193.434,90.3597' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-8 atom-5 atom-9' d='M 172.53,70 L 172.517,53.686' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-8 atom-5 atom-9' d='M 172.517,53.686 L 172.504,37.372' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-6 atom-6 atom-7' d='M 207.192,97.348 L 207.205,113.662' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-6 atom-6 atom-7' d='M 207.205,113.662 L 207.218,129.976' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-7 atom-7 atom-8' d='M 207.218,129.976 L 192.822,138.301' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-7 atom-7 atom-8' d='M 192.822,138.301 L 178.427,146.627' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-7 atom-7 atom-8' d='M 199.295,126.241 L 189.218,132.069' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='bond-7 atom-7 atom-8' d='M 189.218,132.069 L 179.141,137.896' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path class='atom-1' d='M 97.089 136.044\nL 101.265 142.794\nQ 101.679 143.46, 102.345 144.666\nQ 103.011 145.872, 103.047 145.944\nL 103.047 136.044\nL 104.739 136.044\nL 104.739 148.788\nL 102.993 148.788\nL 98.511 141.408\nQ 97.989 140.544, 97.431 139.554\nQ 96.891 138.564, 96.729 138.258\nL 96.729 148.788\nL 95.073 148.788\nL 95.073 136.044\nL 97.089 136.044\n' fill='#0000FF'/>\n<path class='atom-4' d='M 97.041 71.324\nL 101.217 78.074\nQ 101.631 78.74, 102.297 79.946\nQ 102.963 81.152, 102.999 81.224\nL 102.999 71.324\nL 104.691 71.324\nL 104.691 84.068\nL 102.945 84.068\nL 98.463 76.688\nQ 97.941 75.824, 97.383 74.834\nQ 96.843 73.844, 96.681 73.538\nL 96.681 84.068\nL 95.025 84.068\nL 95.025 71.324\nL 97.041 71.324\n' fill='#0000FF'/>\n<path class='atom-4' d='M 94.872 57.3056\nL 96.6 57.3056\nL 96.6 62.7236\nL 103.116 62.7236\nL 103.116 57.3056\nL 104.844 57.3056\nL 104.844 70.0496\nL 103.116 70.0496\nL 103.116 64.1636\nL 96.6 64.1636\nL 96.6 70.0496\nL 94.872 70.0496\nL 94.872 57.3056\n' fill='#0000FF'/>\n<path class='atom-6' d='M 204.369 83.604\nL 208.545 90.354\nQ 208.959 91.02, 209.625 92.226\nQ 210.291 93.432, 210.327 93.504\nL 210.327 83.604\nL 212.019 83.604\nL 212.019 96.348\nL 210.273 96.348\nL 205.791 88.968\nQ 205.269 88.104, 204.711 87.114\nQ 204.171 86.124, 204.009 85.818\nL 204.009 96.348\nL 202.353 96.348\nL 202.353 83.604\nL 204.369 83.604\n' fill='#0000FF'/>\n<path class='atom-8' d='M 169.777 143.628\nL 173.953 150.378\nQ 174.367 151.044, 175.033 152.25\nQ 175.699 153.456, 175.735 153.528\nL 175.735 143.628\nL 177.427 143.628\nL 177.427 156.372\nL 175.681 156.372\nL 171.199 148.992\nQ 170.677 148.128, 170.119 147.138\nQ 169.579 146.148, 169.417 145.842\nL 169.417 156.372\nL 167.761 156.372\nL 167.761 143.628\nL 169.777 143.628\n' fill='#0000FF'/>\n<path class='atom-9' d='M 169.681 23.628\nL 173.857 30.378\nQ 174.271 31.044, 174.937 32.25\nQ 175.603 33.456, 175.639 33.528\nL 175.639 23.628\nL 177.331 23.628\nL 177.331 36.372\nL 175.585 36.372\nL 171.103 28.992\nQ 170.581 28.128, 170.023 27.138\nQ 169.483 26.148, 169.321 25.842\nL 169.321 36.372\nL 167.665 36.372\nL 167.665 23.628\nL 169.681 23.628\n' fill='#0000FF'/>\n<path class='atom-9' d='M 178.861 23.628\nL 180.589 23.628\nL 180.589 29.046\nL 187.105 29.046\nL 187.105 23.628\nL 188.833 23.628\nL 188.833 36.372\nL 187.105 36.372\nL 187.105 30.486\nL 180.589 30.486\nL 180.589 36.372\nL 178.861 36.372\nL 178.861 23.628\n' fill='#0000FF'/>\n<path class='atom-9' d='M 189.451 35.9249\nQ 189.76 35.1289, 190.496 34.6894\nQ 191.233 34.2379, 192.254 34.2379\nQ 193.526 34.2379, 194.238 34.927\nQ 194.951 35.616, 194.951 36.8396\nQ 194.951 38.087, 194.025 39.2513\nQ 193.11 40.4155, 191.209 41.7936\nL 195.094 41.7936\nL 195.094 42.744\nL 189.427 42.744\nL 189.427 41.948\nQ 190.995 40.8313, 191.922 39.9997\nQ 192.86 39.1681, 193.312 38.4197\nQ 193.763 37.6712, 193.763 36.899\nQ 193.763 36.0912, 193.359 35.6398\nQ 192.955 35.1883, 192.254 35.1883\nQ 191.577 35.1883, 191.126 35.4616\nQ 190.674 35.7348, 190.354 36.3407\nL 189.451 35.9249\n' fill='#0000FF'/>\n</svg>\n", "mols2grid-id": 10, "data-smiles": "C1=NC2=C(N1)C(=NC=N2)N", "mols2grid-tooltip": "<strong>Name</strong>: <span style=\"color: red\">Adenine</span><br><strong>\u0394E-Vac</strong>: -17.92 kcal/mol<br><strong>\u0394E-Solv</strong>: -25.77 kcal/mol<br><strong>\u0394G-298.15 K</strong>: -14.86 kcal/mol<br><strong>\u0394G-Solv-298.15 K</strong>: -21.59 kcal/mol<br><strong>\u0394G-93.6 K</strong>: -15.56 kcal/mol<br><strong>\u0394G-Solv-93.6 K</strong>: -22.83 kcal/mol", "style-Name": "color: red"}])
// sort
var sort_field = "mols2grid-id";
var sort_order = "asc";
function coerce_type(str) {
if (isNaN(str)) return null;
var num = parseFloat(str)
return isNaN(num) ? str : num;
}
function mols2gridSortFunction(itemA, itemB, options) {
var x = coerce_type(itemA.values()[options.valueName]);
var y = coerce_type(itemB.values()[options.valueName]);
if (x > y) {
return 1;
} else if (x < y) {
return -1;
} else {
return 0;
}
}
$('#mols2grid button.sort-btn').click(function(e) {
var _field = $(this).attr("data-name");
if (_field == sort_field) {
$(this).removeClass("arrow-" + sort_order)
sort_order = (sort_order === "desc") ? "asc" : "desc";
} else {
$('#mols2grid button.sort-btn.active').removeClass("active "+"arrow-"+sort_order);
sort_order = "asc";
sort_field = _field;
$(this).addClass("active");
}
$(this).addClass("arrow-" + sort_order)
listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});
});
// search bar
function SmartsSearch(query, columns) {
query = $('#mols2grid #searchbar').val();
var smiles = columns[0];
var qmol = RDKitModule.get_qmol(query);
if (qmol.is_valid()) {
for (var k = 0, kl = listObj.items.length; k < kl; k++) {
var item = listObj.items[k];
var mol = RDKitModule.get_mol(item.values()[smiles]);
var results = JSON.parse(mol.get_substruct_match(qmol));
if (results.atoms) {
item.found = true;
} else {
item.found = false;
}
mol.delete();
}
}
qmol.delete();
}
var search_type = "Text";
$('#mols2grid .search-btn').click(function() {
search_type = $(this).text();
$('#mols2grid button.search-btn.active').removeClass("active");
$(this).addClass("active");
});
$('#mols2grid #searchbar').on("keyup", function(e) {
var query = e.target.value;
if (search_type === "Text") {
listObj.search(query, ['data-id', 'data-class', 'mols2grid-tooltip']);
} else {
listObj.search(query, ["data-"+"smiles"], SmartsSearch);
}
});
// tooltips
$.fn.tooltip.Constructor.Default.whiteList.span = ['style']
listObj.on("updated", function (list) {
$(function () {
// hide previous popovers
$('#mols2grid a.page-link').click(function(e) {
$('.mols2grid-tooltip[data-toggle="popover"]').popover('hide')
});
// create new popover
$('.mols2grid-tooltip[data-toggle="popover"]').popover({
placement: 'bottom',
trigger: 'click hover',
html: true,
});
})
});
listObj.update();
</script>
<p class="footer">
<p class="tag"><b> Made with </b><b> <i class="em-svg em-heart"></i></b><b> by </b> <b><a href="https://github.com/ssiddhantsharma">
<mark> Siddhant </mark></a></b></center></p>
</body>
</html>