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rapodaca/inchi.html

Created March 10, 2016 02:33
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inchi.html
<!DOCTYPE html>
<html>
<head>
<meta charset="utf-8">
</head>
<body>
<button onclick="onClick()">Click Me</button>
<script>
function onClick() {
console.log(InChI.fromMolfile(taxol));
}
</script>
<script>
var InChI = {
onRuntimeInitialized: function () {
InChI.fromMolfile = InChI.cwrap('get_inchi', 'string', ['string']);
console.log('ready');
},
memoryInitializerPrefixURL: '/js/'
};
var taxol = 'C47H51NO14\nAPtclcactv03091609172D 0 0.00000 0.00000\n \n113119 0 0 1 0 0 0 0 0999 V2000\n 5.1755 -3.0512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3274 -4.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.0994 -2.6686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2517 -2.6686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5059 -4.7222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.4821 -1.7447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4156 -3.2898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2517 -0.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8804 -0.0398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.0358 2.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.7770 3.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.4454 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2208 -5.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1526 -4.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9280 -6.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8938 -5.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4500 3.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2253 4.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8690 -1.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9231 -4.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4796 -2.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7693 1.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3628 1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2593 5.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9766 -4.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5436 -4.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4821 -1.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4962 -2.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0017 2.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9327 -4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7724 -3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8034 0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3287 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5522 4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3178 -3.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8065 -3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5446 -0.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5875 0.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1483 -5.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8111 3.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1552 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8690 -1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9172 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0994 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1755 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9608 -3.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9785 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9897 -5.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3585 -5.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4645 -4.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3430 -2.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5650 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7550 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0905 -2.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9243 -4.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4079 -4.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5297 -1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7099 -0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3726 -0.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9825 -5.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3243 -6.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1317 -5.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9959 0.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5575 0.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7982 0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3707 -1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8091 -0.3627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0498 0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4806 -0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6059 -3.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6220 -5.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2935 1.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5487 1.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0860 1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7515 -4.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7676 -6.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5347 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6579 1.9977 0.0000 H 0 0 0 0 0 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</script>
<script src="js/inchi.js" async></script>
</body>
</html>
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