added option to download pdbqt

assets/src/js/main.js

@@ -1,23 +1,35 @@
 // import Popper
-//= ../../../node_modules/popper.js/dist/umd/popper.js
+// ../../../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
+// ../../../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`;
@@ -35,6 +47,7 @@ function get_smiles_from_element_text(el_id){
 }
 
 
+
 function draw_me_like_one_of_your_french_girls(mol){
 	
 	mol.condense_abbreviations();
@@ -65,9 +78,9 @@ function calculate_and_disperse(mol){
 		for (let i = 0; i < keys.length; i++) {
 			const key = keys[i];
 			if(shy_values_do_not_show.indexOf(key) !== -1){
-        		console.log("skipping")
+        		//console.log("skipping")
     		} else{
-				console.log(key, descrs[key]);
+				//console.log(key, descrs[key]);
 				var newRow = tableRef.insertRow(-1);
 			  	var newCell_label = newRow.insertCell(0);
 			  	var newCell_value = newRow.insertCell(-1);
@@ -78,8 +91,26 @@ function calculate_and_disperse(mol){
 			}
 		}
 	
+}
 
-
+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) {
@@ -87,5 +118,21 @@ function analyse_me_senpai(smile_pwiz) {
 	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()
+		}
 }
 

assets/src/template/analyse.html

@@ -1,7 +1,9 @@
 <section style="padding:60px;">
-<div class='container'>
+    <div class='container'>
         <div class="grid">
-	<div class='row'><h2 class="display-3">Workbench</h2></div>
+            <div class='row'>
+                <h2 class="display-3">Workbench</h2>
+            </div>
             <div class='row'>
                 <div class='col-md-6'>
                     <!--<canvas id="draw-canvas-2" class="w-100"></canvas>-->
@@ -20,7 +22,12 @@
     <tr><td scope="row">CrippenMR</td><td id='CrippenMR'>-</td></tr>
     <tr><td scope="row">CrippenClogP</td><td id='CrippenClogP'>-</td></tr>-->
                         </tbody>
-</table>
+                    </table>
                 </div>
-</div></div>
-</div></section>
+            </div>
+            <div class="row">
+            	<button class="btn btn-primary" type="button" onclick="download_pdbqt()" id="download-pdbqt" disabled>Download PDBQT</button>
+            </div>
+        </div>
+    </div>
+</section>

assets/src/template/footer.html

@@ -1,2 +1,6 @@
-<script src="./js/RDKit_minimal.js"></script>
+<script>
+	var smiles_text = 'bruh'
+</script>
+<script src="./js/RDKit_minimal.min.js"></script>
+<script src="./js/openbabel.min.js"></script>
 <script src="./js/main.min.js"></script>

gulpfile.js

@@ -5,7 +5,7 @@ var path = {
     build: {
         html: 'assets/build/',
         js: 'assets/build/js/',
-        wasm: 'assets/build/js',
+        wasm: 'assets/build/js/',
         css: 'assets/build/css/',
         img: 'assets/build/img/',
         fonts: 'assets/build/fonts/'
@@ -16,7 +16,7 @@ var path = {
         style: 'assets/src/style/main.scss',
         img: 'assets/src/img/**/*.*',
         fonts: 'assets/src/fonts/**/*.*',
-        wasm: 'assets/src/js/*.wasm'
+        wasm: 'assets/src/js/*.*'
     },
     watch: {
         html: 'assets/src/**/*.html',