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index.html
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<html>
<meta charset="utf-8">
<head>
<style>
#mols2grid.gridcontainer {
display: block;
padding-left: 1em;
max-width: 1070px;
width: 1070px;
}
#mols2grid .cell {
border: 1px solid #cccccc;
text-align: center;
vertical-align: top;
max-width: 210px;
width: 210px;
font-family: 'DejaVu', sans-serif;
font-size: 14pt;
padding: 0;
margin: 0;
float: left;
}
#mols2grid .cell:hover {
background-color: #e3c7cb;
}
#mols2grid .cell img, #mols2grid .cell svg {
max-width: 100%;
height: auto;
padding: 0;
}
#mols2grid .data {
overflow: hidden;
white-space: nowrap;
text-overflow: ellipsis;
display: block;
}
#mols2grid .arrow-asc:after {
content: '↑';
text-align: right;
float:right;
}
#mols2grid .arrow-desc:after {
content: '↓';
text-align: right;
float:right;
}
</style>
<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">
<script src="https://code.jquery.com/jquery-3.5.1.slim.min.js" integrity="sha384-DfXdz2htPH0lsSSs5nCTpuj/zy4C+OGpamoFVy38MVBnE+IbbVYUew+OrCXaRkfj" crossorigin="anonymous"></script>
<script src="https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js" integrity="sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns" crossorigin="anonymous"></script>
<script src="https://unpkg.com/@rdkit/rdkit@2021.3.2/Code/MinimalLib/dist/RDKit_minimal.js"></script>
</head>
<body>
<H3> The generational matches of our alkaline degradation of glucose computed set (5 gen) to Yang & Montgomery 1996. </H3>
<br>
<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-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>
</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-SMILES', 'data-id', 'data-img', {attr: 'data-content', name: 'mols2grid-tooltip'}, { attr: 'style', name: 'style-cLogP' }],
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-SMILES" style="display: none;"></div></div>',
page: 20,
pagination: {
name: "pagination",
item: '<li class="page-item"><a class="page page-link" href="#" onclick="event.preventDefault()"></a></li>',
innerWindow: 1,
outerWindow: 1,
},
}
);
listObj.remove("mols2grid-id", "0")
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114.899\n' fill='#FF0000'/>\n<path class='atom-5' d='M 173.578 43.0477\nQ 173.578 39.5031, 175.329 37.5222\nQ 177.081 35.5414, 180.354 35.5414\nQ 183.628 35.5414, 185.379 37.5222\nQ 187.131 39.5031, 187.131 43.0477\nQ 187.131 46.634, 185.359 48.6774\nQ 183.586 50.6999, 180.354 50.6999\nQ 177.102 50.6999, 175.329 48.6774\nQ 173.578 46.6549, 173.578 43.0477\nM 180.354 49.0318\nQ 182.606 49.0318, 183.816 47.5306\nQ 185.046 46.0085, 185.046 43.0477\nQ 185.046 40.1494, 183.816 38.6899\nQ 182.606 37.2095, 180.354 37.2095\nQ 178.103 37.2095, 176.872 38.669\nQ 175.663 40.1286, 175.663 43.0477\nQ 175.663 46.0293, 176.872 47.5306\nQ 178.103 49.0318, 180.354 49.0318\n' fill='#FF0000'/>\n<path class='atom-5' d='M 188.903 35.7082\nL 190.905 35.7082\nL 190.905 41.9843\nL 198.453 41.9843\nL 198.453 35.7082\nL 200.455 35.7082\nL 200.455 50.4705\nL 198.453 50.4705\nL 198.453 43.6524\nL 190.905 43.6524\nL 190.905 50.4705\nL 188.903 50.4705\nL 188.903 35.7082\n' fill='#FF0000'/>\n<path class='atom-8' d='M 9.54545 27.8962\nL 11.5471 27.8962\nL 11.5471 34.1722\nL 19.0951 34.1722\nL 19.0951 27.8962\nL 21.0967 27.8962\nL 21.0967 42.6585\nL 19.0951 42.6585\nL 19.0951 35.8403\nL 11.5471 35.8403\nL 11.5471 42.6585\nL 9.54545 42.6585\nL 9.54545 27.8962\n' fill='#FF0000'/>\n<path class='atom-8' d='M 22.1393 35.2356\nQ 22.1393 31.691, 23.8907 29.7102\nQ 25.6422 27.7294, 28.9158 27.7294\nQ 32.1893 27.7294, 33.9408 29.7102\nQ 35.6922 31.691, 35.6922 35.2356\nQ 35.6922 38.8219, 33.9199 40.8653\nQ 32.1476 42.8878, 28.9158 42.8878\nQ 25.6631 42.8878, 23.8907 40.8653\nQ 22.1393 38.8428, 22.1393 35.2356\nM 28.9158 41.2198\nQ 31.1676 41.2198, 32.377 39.7185\nQ 33.6072 38.1964, 33.6072 35.2356\nQ 33.6072 32.3374, 32.377 30.8778\nQ 31.1676 29.3974, 28.9158 29.3974\nQ 26.6639 29.3974, 25.4337 30.857\nQ 24.2244 32.3165, 24.2244 35.2356\nQ 24.2244 38.2173, 25.4337 39.7185\nQ 26.6639 41.2198, 28.9158 41.2198\n' fill='#FF0000'/>\n<path class='atom-9' d='M 126.567 20.939\nQ 126.567 17.3944, 128.318 15.4135\nQ 130.07 13.4327, 133.343 13.4327\nQ 136.617 13.4327, 138.368 15.4135\nQ 140.12 17.3944, 140.12 20.939\nQ 140.12 24.5253, 138.347 26.5687\nQ 136.575 28.5912, 133.343 28.5912\nQ 130.09 28.5912, 128.318 26.5687\nQ 126.567 24.5461, 126.567 20.939\nM 133.343 26.9231\nQ 135.595 26.9231, 136.804 25.4219\nQ 138.034 23.8998, 138.034 20.939\nQ 138.034 18.0407, 136.804 16.5812\nQ 135.595 15.1008, 133.343 15.1008\nQ 131.091 15.1008, 129.861 16.5603\nQ 128.652 18.0199, 128.652 20.939\nQ 128.652 23.9206, 129.861 25.4219\nQ 131.091 26.9231, 133.343 26.9231\n' fill='#FF0000'/>\n<path class='atom-9' d='M 141.892 13.5995\nL 143.894 13.5995\nL 143.894 19.8756\nL 151.441 19.8756\nL 151.441 13.5995\nL 153.443 13.5995\nL 153.443 28.3618\nL 151.441 28.3618\nL 151.441 21.5436\nL 143.894 21.5436\nL 143.894 28.3618\nL 141.892 28.3618\nL 141.892 13.5995\n' fill='#FF0000'/>\n<path class='atom-10' d='M 57.2032 80.7458\nQ 57.2032 77.2011, 58.9547 75.2203\nQ 60.7061 73.2395, 63.9797 73.2395\nQ 67.2533 73.2395, 69.0047 75.2203\nQ 70.7562 77.2011, 70.7562 80.7458\nQ 70.7562 84.3321, 68.9839 86.3755\nQ 67.2116 88.398, 63.9797 88.398\nQ 60.727 88.398, 58.9547 86.3755\nQ 57.2032 84.3529, 57.2032 80.7458\nM 63.9797 86.7299\nQ 66.2316 86.7299, 67.4409 85.2287\nQ 68.6711 83.7066, 68.6711 80.7458\nQ 68.6711 77.8475, 67.4409 76.388\nQ 66.2316 74.9076, 63.9797 74.9076\nQ 61.7278 74.9076, 60.4976 76.3671\nQ 59.2883 77.8267, 59.2883 80.7458\nQ 59.2883 83.7274, 60.4976 85.2287\nQ 61.7278 86.7299, 63.9797 86.7299\n' fill='#FF0000'/>\n</svg>\n", "mols2grid-tooltip": "<strong>SMILES</strong>: C1(C(C(CO1)O)(CCO)O)=O <br><strong>Molar Mass</strong>: 162.053<br><strong>cLogP</strong>: <span style=\"color: red\">-1.8987</span><br><strong>PSA</strong>: 86.99", "style-cLogP": "color: red"}, {"data-SMILES": "C1(C(C)(C(CO1)O)O)=O", "data-id": "Matched in G5", "mols2grid-id": 35, "data-img": "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n 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// 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', '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>
</body>
</html>