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all_additional.html
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<html>
<meta charset="utf-8">
<head>
<style>
#mols2grid.gridcontainer {
display: block;
padding-left: 1em;
max-width: 820px;
width: 820px;
}
#mols2grid .cell {
border: 1px solid #cccccc;
text-align: center;
vertical-align: top;
max-width: 160px;
width: 160px;
font-family: 'DejaVu', sans-serif;
font-size: 12pt;
padding: 0;
margin: 0px;
float: left;
}
#mols2grid .cell:hover {
background-color: #e7e7e7 !important;
}
#mols2grid .cell .data-img {
padding: 0;
margin: 0;
}
#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;
}
/* custom CSS */
</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/[email protected]/dist/css/bootstrap.min.css" integrity="sha384-B0vP5xmATw1+K9KRQjQERJvTumQW0nPEzvF6L/Z6nronJ3oUOFUFpCjEUQouq2+l" crossorigin="anonymous">
<script src="https://code.jquery.com/jquery-3.6.0.min.js" integrity="sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=" crossorigin="anonymous"></script>
<script src="https://cdn.jsdelivr.net/npm/[email protected]/dist/js/bootstrap.bundle.min.js" integrity="sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns" crossorigin="anonymous"></script>
<script src="https://unpkg.com/@rdkit/[email protected]/Code/MinimalLib/dist/RDKit_minimal.js"></script>
<!-- custom header -->
</head>
<body>
<div id="mols2grid" class="gridcontainer grid-default">
<div class="row mb-3">
<div class="list"><div class="cell" data-mols2grid-id="0"><div class="data data-resname"></div><div class="data data-parent"></div><div class="data data-img"></div><div class="data data-smiles" style="display: none;"></div></div></div>
</div>
<div class="d-inline">
<ul class="pagination float-left"></ul>
<div id="controls" class="d-flex flex-row float-right">
<div id="sort-dropdown" class="dropdown pl-2">
<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-resname">resname</button>
<button class="dropdown-item sort-btn " type="button" data-name="data-parent">parent</button>
</div>
</div>
<div class="input-group row pl-4">
<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>
</div>
<script>
// list.js
var listObj = new List('mols2grid', {
valueNames: [{data: ['mols2grid-id']}, 'data-smiles', 'data-img', 'data-parent', 'data-resname'],
item: '<div class="cell" data-mols2grid-id="0"><div class="data data-resname"></div><div class="data data-parent"></div><div class="data data-img"></div><div class="data data-smiles" style="display: none;"></div></div>',
page: 15,
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");
listObj.add([{"data-img": null, "mols2grid-id": 0, "data-parent": "HYP", "data-smiles": "[H]OC1([H])C([H])([H])N([H])C([H])(C([H])=O)C1([H])[H]", "data-resname": "HYP"}, {"data-img": null, "mols2grid-id": 1, "data-parent": "HYP", "data-smiles": "[H]OC1([H])C([H])([H])N([H])C([H])(C(=O)[O-])C1([H])[H]", "data-resname": "HYP-ccd"}, {"data-img": null, "mols2grid-id": 2, "data-parent": "MTB", "data-smiles": "[H]C([H])([H])[S-]", "data-resname": "MTB"}, {"data-img": null, "mols2grid-id": 3, "data-parent": "MTB", "data-smiles": "[H]OC1=C([H])C([H])=C(N=NC2=C([H])C([H])=C([H])C([H])=C2C(=O)[O-])C([H])=C1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]", "data-resname": "MTB-ccd"}, {"data-img": null, "mols2grid-id": 4, "data-parent": "NLE", "data-smiles": "[H]C(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "NLE"}, {"data-img": null, "mols2grid-id": 5, "data-parent": "NLE", "data-smiles": "[H]NC([H])(C=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "NLE-ccd"}, {"data-img": null, "mols2grid-id": 6, "data-parent": "NLE", "data-smiles": "[H]N([H])C([H])(C=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "NLE_N-ccd"}, {"data-img": null, "mols2grid-id": 7, "data-parent": "NLE", "data-smiles": "[H]NC([H])(C(=O)[O-])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "NLE_C-ccd"}, {"data-img": null, "mols2grid-id": 8, "data-parent": "CCYM", "data-smiles": "[H]NC([H])(C=O)C([H])([H])[S-]", "data-resname": "CCYM"}, {"data-img": null, "mols2grid-id": 9, "data-parent": "CCYM", "data-smiles": "[H]N([H])C([H])(C=O)C([H])([H])[S-]", "data-resname": "CCYM_N"}, {"data-img": null, "mols2grid-id": 10, "data-parent": "CCYM", "data-smiles": "[H]NC([H])(C(=O)[O-])C([H])([H])[S-]", "data-resname": "CCYM_C"}, {"data-img": null, "mols2grid-id": 11, "data-parent": "CNLE", "data-smiles": "[H]NC([H])(C=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "CNLE"}, {"data-img": null, "mols2grid-id": 12, "data-parent": "CNLE", "data-smiles": "[H]N([H])C([H])(C=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "CNLE_N"}, {"data-img": null, "mols2grid-id": 13, "data-parent": "CNLE", "data-smiles": "[H]NC([H])(C(=O)[O-])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]", "data-resname": "CNLE_C"}, {"data-img": null, "mols2grid-id": 14, "data-parent": "NHE", "data-smiles": "[H]N([H])[H]", "data-resname": "NHE"}, {"data-img": null, "mols2grid-id": 15, "data-parent": "NHE", "data-smiles": "[H]N(C([H])([H])C([H])([H])S(=O)(=O)[O-])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]", "data-resname": "NHE-ccd"}, {"data-img": null, "mols2grid-id": 16, "data-parent": "NCYM", "data-smiles": "[H]C(=O)C([H])(C([H])([H])[S-])[N+]([H])([H])[H]", "data-resname": "NCYM"}, {"data-img": null, "mols2grid-id": 17, "data-parent": "NNLE", "data-smiles": "[H]C(=O)C([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[N+]([H])([H])[H]", "data-resname": "NNLE"}, {"data-img": null, "mols2grid-id": 18, "data-parent": "S1P", "data-smiles": "[H]OP(=O)([O-])OC([H])([H])C([H])(C([H])=O)N([H])[H]", "data-resname": "S1P"}, {"data-img": null, "mols2grid-id": 19, "data-parent": "S1P", "data-smiles": "[H]OC([H])(C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(N([H])[H])C([H])([H])OP(=O)([O-])[O-]", "data-resname": "S1P-ccd"}, {"data-img": null, "mols2grid-id": 20, "data-parent": "SEP", "data-smiles": "[H]C(=O)C([H])(N([H])[H])C([H])([H])OP(=O)([O-])[O-]", "data-resname": "SEP"}, {"data-img": null, "mols2grid-id": 21, "data-parent": "SEP", "data-smiles": "[H]NC([H])(C=O)C([H])([H])OP(=O)([O-])[O-]", "data-resname": "SEP-ccd"}, {"data-img": null, "mols2grid-id": 22, "data-parent": "SEP", "data-smiles": "[H]N([H])C([H])(C=O)C([H])([H])OP(=O)([O-])[O-]", "data-resname": "SEP_N-ccd"}, {"data-img": null, "mols2grid-id": 23, "data-parent": "SEP", "data-smiles": "[H]NC([H])(C(=O)[O-])C([H])([H])OP(=O)([O-])[O-]", "data-resname": "SEP_C-ccd"}, {"data-img": null, "mols2grid-id": 24, "data-parent": "T1P", "data-smiles": "[H]OP(=O)([O-])OC([H])(C([H])([H])[H])C([H])(C([H])=O)N([H])[H]", "data-resname": "T1P"}, {"data-img": null, "mols2grid-id": 25, "data-parent": "T1P", "data-smiles": "[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])([H])N1C(=O)N(C([H])([H])C([H])([H])C([H])([H])OP(=O)([O-])[O-])C2=C1N([H])C(=O)N([H])C2=O", "data-resname": "T1P-ccd"}, {"data-img": null, "mols2grid-id": 26, "data-parent": "TPO", "data-smiles": "[H]C(=O)C([H])(N([H])[H])C([H])(OP(=O)([O-])[O-])C([H])([H])[H]", "data-resname": "TPO"}, {"data-img": null, "mols2grid-id": 27, "data-parent": "TPO", "data-smiles": "[H]NC([H])(C=O)C([H])(OP(=O)([O-])[O-])C([H])([H])[H]", "data-resname": "TPO-ccd"}, {"data-img": null, "mols2grid-id": 28, "data-parent": "TPO", "data-smiles": "[H]N([H])C([H])(C=O)C([H])(OP(=O)([O-])[O-])C([H])([H])[H]", "data-resname": "TPO_N-ccd"}, {"data-img": null, "mols2grid-id": 29, "data-parent": "TPO", "data-smiles": "[H]NC([H])(C(=O)[O-])C([H])(OP(=O)([O-])[O-])C([H])([H])[H]", "data-resname": "TPO_C-ccd"}, {"data-img": null, "mols2grid-id": 30, "data-parent": "Y1P", "data-smiles": "[H]OP(=O)([O-])OC1=C([H])C([H])=C(C([H])([H])C([H])(C([H])=O)N([H])[H])C([H])=C1[H]", "data-resname": "Y1P"}, {"data-img": null, "mols2grid-id": 31, "data-parent": "Y1P", "data-smiles": "[H]C1=C([H])C([H])=C(C(=O)N2C([H])([H])C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])C2([H])[H])O1", "data-resname": "Y1P-ccd"}, {"data-img": null, "mols2grid-id": 32, "data-parent": "PTR", "data-smiles": "[H]C(=O)C([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C(OP(=O)([O-])[O-])C([H])=C1[H]", "data-resname": "PTR"}, {"data-img": null, "mols2grid-id": 33, "data-parent": "PTR", "data-smiles": "[H]NC([H])(C=O)C([H])([H])C1=C([H])C([H])=C(OP(=O)([O-])[O-])C([H])=C1[H]", "data-resname": "PTR-ccd"}, {"data-img": 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"mols2grid-id": 316, "data-parent": "N2G", "data-smiles": "[H]OC1([H])C([H])([N+]2=C([H])N(C([H])([H])[H])C3=C2N=C(N(C([H])([H])[H])C([H])([H])[H])N([H])C3=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "N2G_"}, {"data-img": null, "mols2grid-id": 317, "data-parent": "N2G", "data-smiles": "[H]OC1([H])C([H])([H])C([H])(N2C([H])=NC3=C2N=C(N([H])C([H])([H])C2=C([H])C([H])=C([H])C4=C2C([H])=C([H])C([H])=C4[H])N([H])C3=O)OC1([H])C([H])([H])OP(=O)([O-])[O-]", "data-resname": "N2G-ccd"}, {"data-img": null, "mols2grid-id": 318, "data-parent": "N2G", "data-smiles": "[H]C1=NC2=C(N=C(N([H])C([H])([H])C3=C([H])C([H])=C([H])C4=C3C([H])=C([H])C([H])=C4[H])N([H])C2=O)N1C1([H])OC([H])(C([H])([H])OP(=O)[O-])C([H])(O)C1([H])[H]", "data-resname": "N2G_-ccd"}, {"data-img": null, "mols2grid-id": 319, "data-parent": "N2G", "data-smiles": "[H]OC1([H])C([H])([H])C([H])(N2C([H])=NC3=C2N=C(N([H])C([H])([H])C2=C([H])C([H])=C([H])C4=C2C([H])=C([H])C([H])=C4[H])N([H])C3=O)OC1([H])C([H])([H])OP(=O)[O-]", "data-resname": "N2G_3-ccd"}, {"data-img": null, "mols2grid-id": 320, "data-parent": "N2G", "data-smiles": "[H]C1=NC2=C(N=C(N([H])C([H])([H])C3=C([H])C([H])=C([H])C4=C3C([H])=C([H])C([H])=C4[H])N([H])C2=O)N1C1([H])OC([H])(C([H])([H])OP(=O)([O-])[O-])C([H])(O)C1([H])[H]", "data-resname": "N2G_5p-ccd"}, {"data-img": null, "mols2grid-id": 321, "data-parent": "N2G", "data-smiles": "[H]OC([H])([H])C1([H])OC([H])(N2C([H])=NC3=C2N=C(N([H])C([H])([H])C2=C([H])C([H])=C([H])C4=C2C([H])=C([H])C([H])=C4[H])N([H])C3=O)C([H])([H])C1([H])O", "data-resname": "N2G_5-ccd"}, {"data-img": null, "mols2grid-id": 322, "data-parent": "OAU", "data-smiles": "[H]OC1([H])C([H])(N2C(=O)N([H])C(=O)C(OC([H])([H])C(=O)[O-])=C2[H])OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "OAU_"}, {"data-img": null, "mols2grid-id": 323, "data-parent": "OAU", "data-smiles": "[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([N+]#[C-])C1([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C21", "data-resname": "OAU-ccd"}, {"data-img": null, "mols2grid-id": 324, "data-parent": "OCU", "data-smiles": "[H]OC1([H])C([H])(N2C(=O)N([H])C(=O)C(C([H])([H])C(=O)OC([H])([H])[H])=C2[H])OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "OCU_"}, {"data-img": null, "mols2grid-id": 325, "data-parent": "OCU", "data-smiles": "[H]OC1=C(O[H])C([H])=C(C2=C([H])C(O[H])=C(O[H])C([H])=C2S(=O)(=O)N2C([H])([H])C([H])([H])N(S(=O)(=O)C3=C([H])C(N([H])[H])=C([H])C([H])=C3[H])C([H])([H])C2([H])[H])C([H])=C1[H]", "data-resname": "OCU-ccd"}, {"data-img": null, "mols2grid-id": 326, "data-parent": "OEU", "data-smiles": "[H]OC1([H])C([H])(N2C(=O)N([H])C(=O)C(OC([H])([H])C(=O)OC([H])([H])[H])=C2[H])OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "OEU_"}, {"data-img": null, "mols2grid-id": 327, "data-parent": "OEU", "data-smiles": "[H]OC([H])(C([H])([H])[H])C([H])(C(=O)N([H])C([H])(C(=O)N([H])C([H])([H])C1=C(Cl)C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])N([H])C(=O)C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])=C([H])C([H])=C1[H]", "data-resname": "OEU-ccd"}, {"data-img": null, "mols2grid-id": 328, "data-parent": "OMU", "data-smiles": "[H]OC1([H])C([H])(N2C(=O)N([H])C(=O)C(OC([H])([H])[H])=C2[H])OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "OMU_"}, {"data-img": null, "mols2grid-id": 329, "data-parent": "OMU", "data-smiles": "[H]OC1([H])C([H])(C([H])([H])OP(=O)([O-])[O-])OC([H])(N2C(=O)N([H])C(=O)C([H])=C2[H])C1([H])OC([H])([H])[H]", "data-resname": "OMU-ccd"}, {"data-img": null, "mols2grid-id": 330, "data-parent": "OMU", "data-smiles": "[H]C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)[O-])C([H])(O)C2([H])OC([H])([H])[H])C(=O)N([H])C1=O", "data-resname": "OMU_-ccd"}, {"data-img": null, "mols2grid-id": 331, "data-parent": "OMU", "data-smiles": "[H]OC1([H])C([H])(C([H])([H])OP(=O)[O-])OC([H])(N2C(=O)N([H])C(=O)C([H])=C2[H])C1([H])OC([H])([H])[H]", "data-resname": "OMU_3-ccd"}, {"data-img": null, "mols2grid-id": 332, "data-parent": "OMU", "data-smiles": "[H]C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)([O-])[O-])C([H])(O)C2([H])OC([H])([H])[H])C(=O)N([H])C1=O", "data-resname": "OMU_5p-ccd"}, {"data-img": null, "mols2grid-id": 333, "data-parent": "OMU", "data-smiles": "[H]OC([H])([H])C1([H])OC([H])(N2C(=O)N([H])C(=O)C([H])=C2[H])C([H])(OC([H])([H])[H])C1([H])O", "data-resname": "OMU_5-ccd"}, {"data-img": null, "mols2grid-id": 334, "data-parent": "PBG", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=NC3=C2N(C([H])([H])[H])C2=NC(C([H])([H])[H])=C(C([H])([H])C([H])(C(=O)[O-])C([H])(C(=O)OC([H])([H])[H])N([H])C(=O)OC([H])([H])[H])N2C3=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "PBG_"}, {"data-img": null, "mols2grid-id": 335, "data-parent": "PBG", "data-smiles": "[H]C1=C(C([H])([H])C([H])([H])C(=O)[O-])C(C([H])([H])C(=O)[O-])=C(C([H])([H])N([H])[H])N1[H]", "data-resname": "PBG-ccd"}, {"data-img": null, "mols2grid-id": 336, "data-parent": "PSU", "data-smiles": "[H]OC1([H])C([H])(C2=C([H])N([H])C(=O)N([H])C2=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "PSU_"}, {"data-img": null, "mols2grid-id": 337, "data-parent": "PSU", "data-smiles": "[H]OC1([H])C([H])(C2=C([H])N([H])C(=O)N([H])C2=O)OC([H])(C([H])([H])OP(=O)([O-])[O-])C1([H])O[H]", "data-resname": "PSU-ccd"}, {"data-img": null, "mols2grid-id": 338, "data-parent": "PSU", "data-smiles": "[H]OC1([H])C([H])(C2=C([H])N([H])C(=O)N([H])C2=O)OC([H])(C([H])([H])OP(=O)[O-])C1([H])O", "data-resname": "PSU_-ccd"}, {"data-img": null, "mols2grid-id": 339, "data-parent": "PSU", "data-smiles": "[H]OC1([H])C([H])(C2=C([H])N([H])C(=O)N([H])C2=O)OC([H])(C([H])([H])OP(=O)[O-])C1([H])O[H]", "data-resname": "PSU_3-ccd"}, {"data-img": null, "mols2grid-id": 340, "data-parent": "PSU", "data-smiles": "[H]OC1([H])C([H])(C2=C([H])N([H])C(=O)N([H])C2=O)OC([H])(C([H])([H])OP(=O)([O-])[O-])C1([H])O", "data-resname": "PSU_5p-ccd"}, {"data-img": null, "mols2grid-id": 341, "data-parent": "PSU", "data-smiles": "[H]OC([H])([H])C1([H])OC([H])(C2=C([H])N([H])C(=O)N([H])C2=O)C([H])(O[H])C1([H])O", "data-resname": "PSU_5-ccd"}, {"data-img": null, "mols2grid-id": 342, "data-parent": "QGG", "data-smiles": "[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])(O[H])C([H])=C([H])C2([H])N([H])C([H])([H])C2=C([H])N(C3([H])OC([H])(C([H])([H])OP([H])(=O)[O-])C([H])(O[H])C3([H])O[H])C3=C2C(=O)N([H])C(N([H])[H])=N3)C([H])(O[H])C([H])(O[H])C1([H])O[H]", "data-resname": "QGG_"}, {"data-img": null, "mols2grid-id": 343, "data-parent": "QGG", "data-smiles": "[H]C1=NC(N=C(N([H])[H])N([H])[H])=C2C([H])=C(S(=O)(=O)N3C([H])([H])C([H])([H])C([H])([H])C3([H])C(=O)[O-])C([H])=C([H])C2=C1Cl", "data-resname": "QGG-ccd"}, {"data-img": null, "mols2grid-id": 344, "data-parent": "QMG", "data-smiles": "[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])(O[H])C([H])=C([H])C2([H])N([H])C([H])([H])C2=C([H])N(C3([H])OC([H])(C([H])([H])OP([H])(=O)[O-])C([H])(O[H])C3([H])O[H])C3=C2C(=O)N([H])C(N([H])[H])=N3)C([H])(O[H])C([H])(O[H])C1([H])O[H]", "data-resname": "QMG_"}, {"data-img": null, "mols2grid-id": 345, "data-parent": "QMG", "data-smiles": "[H]C1=NC2=C(C3=C([H])C(C(=O)N([H])C4([H])C([H])([H])C4([H])[H])=C([H])C([H])=C3C([H])([H])[H])C([H])=C(C(=O)C([H])([H])[H])N2C([H])=C1[H]", "data-resname": "QMG-ccd"}, {"data-img": null, "mols2grid-id": 346, "data-parent": "QUG", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=C(C([H])([H])N([H])C3([H])C([H])([H])C([H])([H])C([H])(O[H])C3([H])O[H])C3=C2N=C(N([H])[H])N([H])C3=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "QUG_"}, {"data-img": null, "mols2grid-id": 347, "data-parent": "QUG", "data-smiles": "[H]OC1([H])C([H])=C([H])C([H])(N([H])C([H])([H])C2=C([H])N([H])C3=C2C(=O)N=C(N([H])[H])N3[H])C1([H])O[H]", "data-resname": "QUG-ccd"}, {"data-img": null, "mols2grid-id": 348, "data-parent": "SIA", "data-smiles": "[H]OC([H])([H])C(=C([H])C([H])([H])N([H])C1=C2N=C([H])N(C3([H])OC([H])(C([H])([H])OP([H])(=O)[O-])C([H])(O[H])C3([H])O[H])C2=NC(SC([H])([H])[H])=N1)C([H])([H])[H]", "data-resname": "SIA_"}, {"data-img": null, "mols2grid-id": 349, "data-parent": "SIA", "data-smiles": "[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C1([H])OC(O[H])(C(=O)[O-])C([H])([H])C([H])(O[H])C1([H])N([H])C(=O)C([H])([H])[H]", "data-resname": "SIA-ccd"}, {"data-img": null, "mols2grid-id": 350, "data-parent": "SMA", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=NC3=C(N([H])C([H])([H])[H])N=C(SC([H])([H])[H])N=C32)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "SMA_"}, {"data-img": null, "mols2grid-id": 351, "data-parent": "SMA", "data-smiles": "[H]OC1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C2=C1OC(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])=C([H])C([H])=C([H])C(=C([H])C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C2=O", "data-resname": "SMA-ccd"}, {"data-img": null, "mols2grid-id": 352, "data-parent": "SPA", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=NC3=C(N([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])N=C(SC([H])([H])[H])N=C32)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "SPA_"}, {"data-img": null, "mols2grid-id": 353, "data-parent": "SPA", "data-smiles": "[H]C1=C([H])C([H])=C(C([H])([H])C(=O)[O-])S1", "data-resname": "SPA-ccd"}, {"data-img": null, "mols2grid-id": 354, "data-parent": "STA", "data-smiles": "[H]OC(=O)C([H])(N([H])C(=O)N([H])C1=C2N=C([H])N(C3([H])OC([H])(C([H])([H])OP([H])(=O)[O-])C([H])(O[H])C3([H])O[H])C2=NC(SC([H])([H])[H])=N1)C([H])(O[H])C([H])([H])[H]", "data-resname": "STA_"}, {"data-img": null, "mols2grid-id": 355, "data-parent": "STA", "data-smiles": "[H]OC([H])(C([H])([H])C(=O)[O-])C([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]", "data-resname": "STA-ccd"}, {"data-img": null, "mols2grid-id": 356, "data-parent": "WBG", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=NC3=C2N(C([H])([H])[H])C2=NC(C([H])([H])[H])=C(C([H])([H])C([H])([H])C([H])(C(=O)OC([H])([H])[H])N([H])C(=O)OC([H])([H])[H])N2C3=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "WBG_"}, {"data-img": null, "mols2grid-id": 357, "data-parent": "WBG", "data-smiles": "[H]C1=C([H])C([H])=C([H])C(N([H])C2=C(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C(=O)N3N=C(C4=C([H])C([H])=C([H])C([H])=C4[H])C(C4=C([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])=C3N2[H])=N1", "data-resname": "WBG-ccd"}, {"data-img": null, "mols2grid-id": 358, "data-parent": "WMG", "data-smiles": "[H]OC1([H])C([H])(N2C([H])=NC3=C2N(C([H])([H])[H])C2=NC(C([H])([H])[H])=C(C([H])([H])[H])N2C3=O)OC([H])(C([H])([H])OP([H])(=O)[O-])C1([H])O[H]", "data-resname": "WMG_"}, {"data-img": null, "mols2grid-id": 359, "data-parent": "WMG", "data-smiles": "[H]C1=C([H])C(F)=C(C([H])(N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])=C1[H]", "data-resname": "WMG-ccd"}]);
// filter
if (window.parent.mols2grid_lists === undefined) {
window.parent.mols2grid_lists = {};
}
window.parent.mols2grid_lists["default"] = listObj;
// sort
var sort_field = "mols2grid-id";
var sort_order = "asc";
function mols2gridSortFunction(itemA, itemB, options) {
var x = itemA.values()[options.valueName];
var y = itemB.values()[options.valueName];
if (typeof x === "number") {
if (isFinite(x - y)) {
return x - y;
} else {
return isFinite(x) ? -1 : 1;
}
} else {
x = x.toLowerCase();
y = y.toLowerCase();
return (x < y) ? -1: (x > y) ? 1: 0;
}
}
function checkboxSort(itemA, itemB, options) {
if (itemA.elm !== undefined) {
var checkedA = itemA.elm.firstChild.checked;
if (itemB.elm !== undefined) {
var checkedB = itemB.elm.firstChild.checked;
if (checkedA && !checkedB) {
return -1;
} else if (!checkedA && checkedB) {
return 1;
} else {
return 0;
}
} else {
return -1;
}
} else if (itemB.elm !== undefined) {
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)
if (sort_field == "checkbox") {
listObj.sort("mols2grid-id", {order: sort_order, sortFunction: checkboxSort});
} else {
listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});
}
});
// generate images for the currently displayed molecules
var draw_opts = {"width": 160, "height": 120};
var json_draw_opts = JSON.stringify(draw_opts);
var smarts_matches = {};
// Load RDKit
window
.initRDKitModule()
.then(function(RDKit) {
console.log('RDKit version: ', RDKit.version());
window.RDKit = RDKit;
window.RDKitModule = RDKit;
// search bar
function SmartsSearch(query, columns) {
var smiles_col = columns[0];
smarts_matches = {};
var query = $('#mols2grid #searchbar').val();
var qmol = RDKit.get_qmol(query);
if (qmol.is_valid()) {
listObj.items.forEach(function (item) {
var smiles = item.values()[smiles_col]
var mol = RDKit.get_mol(smiles, '{"removeHs": false }');
if (mol.is_valid()) {
var results = mol.get_substruct_matches(qmol);
if (results === "\{\}") {
item.found = false;
} else {
item.found = true;
results = JSON.parse(results);
var highlights = {"atoms": [], "bonds": []};
results.forEach(function (match) {
highlights["atoms"].push(...match.atoms)
highlights["bonds"].push(...match.bonds)
});
var index = item.values()["mols2grid-id"];
smarts_matches[index] = highlights;
}
} 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") {
smarts_matches = {};
listObj.search(query, ['data-resname', 'data-parent']);
} else {
listObj.search(query, ["data-smiles"], SmartsSearch);
}
});
// generate images for the currently displayed molecules
RDKit.prefer_coordgen(true);
function draw_mol(smiles, index, template_mol) {
var mol = RDKit.get_mol(smiles, '{"removeHs": false }');
var svg = "";
if (mol.is_valid()) {
var highlights = smarts_matches[index];
if (highlights) {
var details = Object.assign({}, draw_opts, highlights);
details = JSON.stringify(details);
mol.generate_aligned_coords(template_mol, true);
} else {
var details = json_draw_opts;
}
svg = mol.get_svg_with_highlights(details);
}
mol.delete();
if (svg == "") {
return '<svg width="160" height="120" xmlns="http://www.w3.org/2000/svg" version="1.1" viewBox="0 0 160 120"></svg>';
}
return svg;
}
listObj.on("updated", function (list) {
var query = $('#mols2grid #searchbar').val();
var template_mol;
if (query === "") {
smarts_matches = {};
template_mol = null;
} else {
template_mol = RDKit.get_qmol(query);
template_mol.set_new_coords(true);
}
$('#mols2grid .cell').each(function() {
var $t = $(this);
var smiles = $t.children(".data-smiles").first().text();
var index = parseInt(this.getAttribute("data-mols2grid-id"));
var svg = draw_mol(smiles, index, template_mol);
$t.children(".data-img").html(svg);
});
if (template_mol) {
template_mol.delete();
}
});
// trigger update to activate tooltips, draw images, setup callbacks...
listObj.update();
// resize iframe to fit content
if (window.frameElement) {
window.parent.fit_height(window.frameElement);
}
});
</script>
</body>
</html>