@datagrok/hit-triage 1.4.0 → 1.4.2

package/package.json

@@ -1,7 +1,7 @@
 {
   "name": "@datagrok/hit-triage",
   "friendlyName": "HitTriage",
-  "version": "1.4.0",
+  "version": "1.4.2",
   "author": {
     "name": "Davit Rizhinashvili",
     "email": "drizhinashvili@datagrok.ai"

package/src/app/hit-app-base.ts

@@ -115,7 +115,9 @@ export abstract class HitAppBase<T> {
       const addedColNames: string[] = [];
       for (const col of df1.columns) {
         if (!df2.columns.contains(col.name)) {
-          df2.columns.addNew(col.name, col.type);
+          const addedCol = df2.columns.addNew(col.name, col.type);
+          if (col.semType)
+            addedCol.semType = col.semType;
           addedColNames.push(col.name);
         }
       }

package/src/app/hit-design-app.ts

@@ -54,7 +54,12 @@ export class HitDesignApp<T extends HitDesignTemplate = HitDesignTemplate> exten
   }
 
   async handleJoiningDataframe(df: DG.DataFrame) {
-    const molCol = df.columns.bySemType(DG.SEMTYPE.MOLECULE);
+    const molCols = df.columns.bySemTypeAll(DG.SEMTYPE.MOLECULE);
+    if (!molCols || molCols.length === 0) {
+      grok.shell.error('No molecule column found');
+      return;
+    }
+    const molCol = molCols.find((c) => c?.name?.toLowerCase() === 'smiles' || c?.name?.toLowerCase() === 'molecule') ?? molCols[0];
     if (!molCol) {
       grok.shell.error('No molecule column found');
       return;
@@ -517,21 +522,36 @@ export class HitDesignApp<T extends HitDesignTemplate = HitDesignTemplate> exten
           // TODO: Support multiple functions
           const designerFunc = designerFuncs[0];
           const designerButton = ui.iconFA('pen-nib', async () => {
-            const fc = designerFunc.prepare();
+            const prepareObj: any = {};
+            if (designerFunc.inputs.length > 0 && this.dataFrame && this.dataFrame.currentRowIdx >=0 && designerFunc.inputs[0].semType === DG.SEMTYPE.MOLECULE) {
+              const mol = _package.convertToSmiles(this.dataFrame.col(this.molColName)?.get(this.dataFrame.currentRowIdx));
+              if (mol)
+                prepareObj[designerFunc.inputs[0].name] = mol;
+            }
+            const fc = designerFunc.prepare(prepareObj);
             // the editor we get here will be editing the funccall, so then we can just call it.
             const dialogContent = await fc.getEditor();
             ui.dialog(designerFunc.friendlyName)
               .add(dialogContent)
               .onOK(async () => {
-                await fc.call();
-                const res: DG.DataFrame = fc.getOutputParamValue();
-                if (!res || !res.rowCount) {
-                  grok.shell.warning(`${designerFunc.friendlyName} returned an empty result`);
-                  return;
+                const pg = DG.TaskBarProgressIndicator.create(`Running ${designerFunc.friendlyName}`);
+                try {
+                  await fc.call();
+                  const res: DG.DataFrame = fc.getOutputParamValue();
+                  if (!res || !res.rowCount) {
+                    grok.shell.warning(`${designerFunc.friendlyName} returned an empty result`);
+                    pg.close();
+                    return;
+                  }
+                  await res.meta.detectSemanticTypes();
+                  await grok.data.detectSemanticTypes(res);
+                  await this.handleJoiningDataframe(res);
+                } catch (e) {
+                  grok.shell.error(`Failed to run ${designerFunc.friendlyName}`);
+                  _package.logger.error(e);
+                } finally {
+                  pg.close();
                 }
-                await res.meta.detectSemanticTypes();
-                await grok.data.detectSemanticTypes(res);
-                await this.handleJoiningDataframe(res);
               })
               .show();
           }, designerFunc.description ? designerFunc.description : designerFunc.friendlyName);

package/src/package.ts

@@ -16,6 +16,8 @@ export class HTPackage extends DG.Package {
   molToSmilesLruCache = new DG.LruCache<string, string>(2000);
 
   convertToSmiles(mol: string): string {
+    if (!mol)
+      return '';
     return this.molToSmilesLruCache.getOrCreate(mol,
       (mol) => grok.chem.convert(mol, grok.chem.Notation.Unknown, grok.chem.Notation.Smiles),
     );