added option to download pdbqt
This commit is contained in:
Navan Chauhan
parent
e0637cf72e
commit
1c5d59d20a
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@ -1,23 +1,35 @@
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// import Popper
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//= ../../../node_modules/popper.js/dist/umd/popper.js
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// ../../../node_modules/popper.js/dist/umd/popper.js
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// import required js-files Bootstrap 5
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//= ../../../node_modules/bootstrap/js/dist/alert.js
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//= ../../../node_modules/bootstrap/js/dist/button.js
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//= ../../../node_modules/bootstrap/js/dist/carousel.js
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//= ../../../node_modules/bootstrap/js/dist/collapse.js
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//= ../../../node_modules/bootstrap/js/dist/dropdown.js
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//= ../../../node_modules/bootstrap/js/dist/modal.js
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//= ../../../node_modules/bootstrap/js/dist/popover.js
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//= ../../../node_modules/bootstrap/js/dist/scrollspy.js
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//= ../../../node_modules/bootstrap/js/dist/tab.js
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//= ../../../node_modules/bootstrap/js/dist/toast.js
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//= ../../../node_modules/bootstrap/js/dist/tooltip.js
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// ../../../node_modules/bootstrap/js/dist/alert.js
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// ../../../node_modules/bootstrap/js/dist/button.js
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// ../../../node_modules/bootstrap/js/dist/carousel.js
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// ../../../node_modules/bootstrap/js/dist/collapse.js
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// ../../../node_modules/bootstrap/js/dist/dropdown.js
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// ../../../node_modules/bootstrap/js/dist/modal.js
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// ../../../node_modules/bootstrap/js/dist/popover.js
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// ../../../node_modules/bootstrap/js/dist/scrollspy.js
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// ../../../node_modules/bootstrap/js/dist/tab.js
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// ../../../node_modules/bootstrap/js/dist/toast.js
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// ../../../node_modules/bootstrap/js/dist/tooltip.js
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function bruh_moment(){
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alert('this is a bruh moment')
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}
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const downloadToFile = (content, filename, contentType) => {
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const a = document.createElement('a');
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const file = new Blob([content], {type: contentType});
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a.href= URL.createObjectURL(file);
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a.download = filename;
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a.click();
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URL.revokeObjectURL(a.href);
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};
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function get_smiles_from_element_text(el_id){
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var inputVal = document.getElementById(el_id).value;
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let url = `https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/${inputVal}/property/CanonicalSMILES/JSON`;
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@ -35,6 +47,7 @@ function get_smiles_from_element_text(el_id){
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}
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function draw_me_like_one_of_your_french_girls(mol){
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mol.condense_abbreviations();
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@ -65,9 +78,9 @@ function calculate_and_disperse(mol){
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for (let i = 0; i < keys.length; i++) {
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const key = keys[i];
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if(shy_values_do_not_show.indexOf(key) !== -1){
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console.log("skipping")
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//console.log("skipping")
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} else{
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console.log(key, descrs[key]);
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//console.log(key, descrs[key]);
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var newRow = tableRef.insertRow(-1);
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var newCell_label = newRow.insertCell(0);
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var newCell_value = newRow.insertCell(-1);
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@ -78,8 +91,26 @@ function calculate_and_disperse(mol){
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}
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}
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}
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function convert_me_senpai(smiles) {
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var OpenBabel = OpenBabelModule();
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OpenBabel.onRuntimeInitialized = function() {
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var conv = new OpenBabel.ObConversionWrapper();
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try {
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var inData = smiles;
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conv.setInFormat('', 'smiles');
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var mol = new OpenBabel.OBMol();
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conv.readString(mol, inData);
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conv.setOutFormat('', 'pdbqt');
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var outData = conv.writeString(mol, false);
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//console.log(outData);
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document.getElementById('download-pdbqt').disabled=false;
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return outData;
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} finally {
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conv.delete(); // free ObConversionWrapper instance
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}
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}
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}
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function analyse_me_senpai(smile_pwiz) {
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@ -87,5 +118,21 @@ function analyse_me_senpai(smile_pwiz) {
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var mol = Module.get_mol(smiles);
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draw_me_like_one_of_your_french_girls(mol);
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calculate_and_disperse(mol);
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smiles_text = convert_me_senpai(smiles);
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}
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function download_pdbqt(){
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if (document.getElementById("inputName").value === ""){
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var fname = "compound.pdbqt"
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} else {
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var fname = `${document.getElementById("inputName").value}.pdbqt`
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}
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try {
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//var smiles_text = convert_me_senpai(document.getElementById("inputSMILES").value)
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downloadToFile(smiles_text,fname,"chemical/x-pdbqt")
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} catch(err) {
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console.error(err)
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bruh_moment()
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}
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}
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File diff suppressed because it is too large
Load Diff
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@ -1,26 +1,33 @@
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<section style="padding:60px;">
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<div class='container'>
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<div class="grid">
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<div class='row'><h2 class="display-3">Workbench</h2></div>
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<div class='row'>
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<div class='col-md-6'>
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<!--<canvas id="draw-canvas-2" class="w-100"></canvas>-->
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<div id='draw-output'></div>
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</div>
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<div class="col-md-6 col-sm-4 table-responsive">
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<table class="table table-striped">
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<thead>
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<tr>
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<th scope="col">Property</th>
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<th scope="col">Value</th>
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</tr>
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</thead>
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<tbody id='analyse_table'>
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<!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr>
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<div class='container'>
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<div class="grid">
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<div class='row'>
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<h2 class="display-3">Workbench</h2>
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</div>
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<div class='row'>
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<div class='col-md-6'>
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<!--<canvas id="draw-canvas-2" class="w-100"></canvas>-->
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<div id='draw-output'></div>
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</div>
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<div class="col-md-6 col-sm-4 table-responsive">
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<table class="table table-striped">
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<thead>
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<tr>
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<th scope="col">Property</th>
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<th scope="col">Value</th>
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</tr>
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</thead>
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<tbody id='analyse_table'>
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<!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr>
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<tr><td scope="row">CrippenMR</td><td id='CrippenMR'>-</td></tr>
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<tr><td scope="row">CrippenClogP</td><td id='CrippenClogP'>-</td></tr>-->
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</tbody>
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</table>
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</div>
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</div></div>
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</div></section>
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</tbody>
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</table>
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</div>
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</div>
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<div class="row">
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<button class="btn btn-primary" type="button" onclick="download_pdbqt()" id="download-pdbqt" disabled>Download PDBQT</button>
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</div>
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</div>
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</div>
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</section>
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@ -1,2 +1,6 @@
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<script src="./js/RDKit_minimal.js"></script>
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<script>
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var smiles_text = 'bruh'
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</script>
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<script src="./js/RDKit_minimal.min.js"></script>
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<script src="./js/openbabel.min.js"></script>
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<script src="./js/main.min.js"></script>
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@ -5,7 +5,7 @@ var path = {
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build: {
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html: 'assets/build/',
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js: 'assets/build/js/',
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wasm: 'assets/build/js',
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wasm: 'assets/build/js/',
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css: 'assets/build/css/',
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img: 'assets/build/img/',
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fonts: 'assets/build/fonts/'
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@ -16,7 +16,7 @@ var path = {
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style: 'assets/src/style/main.scss',
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img: 'assets/src/img/**/*.*',
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fonts: 'assets/src/fonts/**/*.*',
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wasm: 'assets/src/js/*.wasm'
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wasm: 'assets/src/js/*.*'
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},
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watch: {
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html: 'assets/src/**/*.html',
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