1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
|
// import Popper
// ../../../node_modules/popper.js/dist/umd/popper.js
// import required js-files Bootstrap 5
// ../../../node_modules/bootstrap/js/dist/alert.js
// ../../../node_modules/bootstrap/js/dist/button.js
// ../../../node_modules/bootstrap/js/dist/carousel.js
// ../../../node_modules/bootstrap/js/dist/collapse.js
// ../../../node_modules/bootstrap/js/dist/dropdown.js
// ../../../node_modules/bootstrap/js/dist/modal.js
// ../../../node_modules/bootstrap/js/dist/popover.js
// ../../../node_modules/bootstrap/js/dist/scrollspy.js
// ../../../node_modules/bootstrap/js/dist/tab.js
// ../../../node_modules/bootstrap/js/dist/toast.js
// ../../../node_modules/bootstrap/js/dist/tooltip.js
function bruh_moment(){
alert('this is a bruh moment')
}
const downloadToFile = (content, filename, contentType) => {
const a = document.createElement('a');
const file = new Blob([content], {type: contentType});
a.href= URL.createObjectURL(file);
a.download = filename;
a.click();
URL.revokeObjectURL(a.href);
};
function get_smiles_from_element_text(el_id){
var inputVal = document.getElementById(el_id).value;
let url = `https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/${inputVal}/property/CanonicalSMILES/JSON`;
console.log(url)
fetch(url)
.then(res => res.json())
.then((out) => {
console.log('Aye, got that dub from PubChem');
//console.log(out["PropertyTable"]["Properties"][0]["CanonicalSMILES"])
document.getElementById("inputSMILES").value = out["PropertyTable"]["Properties"][0]["CanonicalSMILES"]
})
.catch(err => {
bruh_moment()
throw err });
}
function draw_me_like_one_of_your_french_girls(mol){
mol.condense_abbreviations();
//var canvas = document.getElementById("draw-canvas-2");
//mol.draw_to_canvas(canvas, -1, -1);
var dest = document.getElementById("draw-output");
var svg = mol.get_svg();
dest.outerHTML = "<div id='drawing-1'>" + svg + "</div>";
document.getElementById('drawing-1').children[0].setAttribute("height", "100%");
document.getElementById('drawing-1').children[0].setAttribute("width", "100%");
}
function calculate_and_disperse(mol){
const shy_values_do_not_show = ["NumUnspecifiedAtomStereoCenters","NumAliphaticHeterocycles",
"NumSaturatedHeterocycles","NumAromaticHeterocycles","NumAmideBonds","NumAromaticRings","NumAliphaticRings"
,"NumSaturatedRings","NumSpiroAtoms","NumBridgeheadAtoms","NumAtomStereoCenters"]
try {
var descrs = JSON.parse(mol.get_descriptors());
} catch(err) {
alert("oo wee, failed to calculate descriptors senpai")
}
//document.getElementById('exactmw').textContent = descrs["exactmw"];
//document.getElementById('CrippenMR').textContent = descrs["CrippenMR"];
//document.getElementById('CrippenClogP').textContent = descrs["CrippenClogP"];
let tableRef = document.getElementById("analyse_table");
const keys = Object.keys(descrs);
for (let i = 0; i < keys.length; i++) {
const key = keys[i];
if(shy_values_do_not_show.indexOf(key) !== -1){
//console.log("skipping")
} else{
//console.log(key, descrs[key]);
var newRow = tableRef.insertRow(-1);
var newCell_label = newRow.insertCell(0);
var newCell_value = newRow.insertCell(-1);
var newText_label = document.createTextNode(key);
var newText_value = document.createTextNode(descrs[key]);
newCell_label.appendChild(newText_label);
newCell_value.appendChild(newText_value);
}
}
}
function convert_me_senpai(smiles) {
var OpenBabel = OpenBabelModule();
OpenBabel.onRuntimeInitialized = function() {
var conv = new OpenBabel.ObConversionWrapper();
try {
var inData = smiles;
conv.setInFormat('', 'smiles');
var mol = new OpenBabel.OBMol();
conv.readString(mol, inData);
conv.setOutFormat('', 'pdbqt');
var outData = conv.writeString(mol, false);
//console.log(outData);
document.getElementById('download-pdbqt').disabled=false;
return outData;
} finally {
conv.delete(); // free ObConversionWrapper instance
}
}
}
function analyse_me_senpai(smile_pwiz) {
var smiles = document.getElementById(smile_pwiz).value;
var mol = Module.get_mol(smiles);
draw_me_like_one_of_your_french_girls(mol);
calculate_and_disperse(mol);
smiles_text = convert_me_senpai(smiles);
}
function download_pdbqt(){
if (document.getElementById("inputName").value === ""){
var fname = "compound.pdbqt"
} else {
var fname = `${document.getElementById("inputName").value}.pdbqt`
}
try {
//var smiles_text = convert_me_senpai(document.getElementById("inputSMILES").value)
downloadToFile(smiles_text,fname,"chemical/x-pdbqt")
} catch(err) {
console.error(err)
bruh_moment()
}
}
|
