@datagrok/bio 2.25.7 → 2.25.8

package/package.json

@@ -5,7 +5,7 @@
     "name": "Davit Rizhinashvili",
     "email": "drizhinashvili@datagrok.ai"
   },
-  "version": "2.25.7",
+  "version": "2.25.8",
   "description": "Bioinformatics support (import/export of sequences, conversion, visualization, analysis). [See more](https://github.com/datagrok-ai/public/blob/master/packages/Bio/README.md) for details.",
   "repository": {
     "type": "git",
@@ -44,7 +44,7 @@
   ],
   "dependencies": {
     "@biowasm/aioli": "^3.1.0",
-    "@datagrok-libraries/bio": "^5.61.3",
+    "@datagrok-libraries/bio": "^5.61.4",
     "@datagrok-libraries/chem-meta": "^1.2.9",
     "@datagrok-libraries/math": "^1.2.6",
     "@datagrok-libraries/ml": "^6.10.7",

package/src/package.g.ts

@@ -310,7 +310,7 @@ export async function toAtomicLevelPanel(sequence: DG.SemanticValue) : Promise<a
 //name: To Atomic Level Single sequence
 //description: Converts a single sequence to molblock
 //input: string sequence { semType: Macromolecule }
-//output: string result
+//output: string molfile { semType: Molecule }
 export async function toAtomicLevelSingleSeq(sequence: string) : Promise<string> {
   return await PackageFunctions.toAtomicLevelSingleSeq(sequence);
 }

package/src/package.ts

@@ -706,7 +706,8 @@ export class PackageFunctions {
 
   @grok.decorators.func({
     name: 'To Atomic Level Single sequence',
-    description: 'Converts a single sequence to molblock'
+    description: 'Converts a single sequence to molblock',
+    outputs: [{name: 'molfile', type: 'string', options: {semType: 'Molecule'}}]
   })
   static async toAtomicLevelSingleSeq(
     @grok.decorators.param({name: 'sequence', type: 'string', options: {semType: 'Macromolecule'}}) sequence: string,

package/src/widgets/sequence-scrolling-widget.ts

@@ -324,7 +324,9 @@ class LazyConservationTrack extends ConservationTrack {
 // ============================================================================
 
 export const MSA_HEADER_INITIALIZED_FLAG = '__msa-scroller-initialized';
-export const MSA_SCROLLER_GRID_SUBSCRIPTION = '__msa-scroller-subscription';
+export const MSA_SCROLLER_GRID_SUBSCRIPTIONS = '__msa-scroller-subscription';
+
+type Unsubscibable = { unsubscribe: () => void };
 
 export function handleSequenceHeaderRendering() {
   const handleGrid = (grid: DG.Grid) => {
@@ -334,19 +336,26 @@ export function handleSequenceHeaderRendering() {
       const df = grid.dataFrame;
       if (!df) return;
 
-      const seqCols = df.columns.bySemTypeAll(DG.SEMTYPE.MACROMOLECULE);
+      if (!grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTIONS])
+        grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTIONS] = [] as Unsubscibable[];
+      let headerSubs = grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTIONS] as Unsubscibable[];
+      headerSubs.forEach((s) => s.unsubscribe());
+      grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTIONS] = headerSubs = [];
 
-      grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTION]?.unsubscribe();
-      grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTION] = DG.debounce(rxjs.merge(df.onColumnsAdded, df.onSemanticTypeDetected), 200).subscribe(() => handleGrid(grid));
-      grid.sub(grid.temp[MSA_SCROLLER_GRID_SUBSCRIPTION]);
+      const sub = (s: Unsubscibable) => {
+        headerSubs.push(s);
+      };
+      const seqCols = df.columns.bySemTypeAll(DG.SEMTYPE.MACROMOLECULE);
+      sub(DG.debounce(rxjs.merge(df.onColumnsAdded, df.onColumnsRemoved, df.onSemanticTypeDetected, grid.onEvent('d4-data-frame-changed')), 200).subscribe(() => handleGrid(grid)));
 
       for (const seqCol of seqCols) {
         // first check if the column was already processed
         const gCol = grid.col(seqCol.name);
         if (!gCol) continue;
 
-        if (gCol.temp[MSA_HEADER_INITIALIZED_FLAG])
-          continue;
+        // if (gCol.temp[MSA_HEADER_INITIALIZED_FLAG])
+        //   continue;
+        const wasInitialized = gCol.temp[MSA_HEADER_INITIALIZED_FLAG] === true;
         gCol.temp[MSA_HEADER_INITIALIZED_FLAG] = true;
 
 
@@ -428,7 +437,7 @@ export function handleSequenceHeaderRendering() {
           }, 50);
         });
 
-        grid.sub(filterChangeSub);
+        sub(filterChangeSub);
 
         const initializeHeaders = (monomerLib: IMonomerLib) => {
           const tracks: { id: string, track: MSAHeaderTrack, priority: number }[] = [];
@@ -501,7 +510,7 @@ export function handleSequenceHeaderRendering() {
 
           scroller.setSelectionData(df, seqCol, sh);
 
-          if (maxSeqLen > 50) {
+          if (maxSeqLen > 50 && !wasInitialized) {
             grid.props.colHeaderHeight = initialHeaderHeight;
 
             // Set column width
@@ -511,10 +520,12 @@ export function handleSequenceHeaderRendering() {
             }, 300);
           }
 
+          sub({unsubscribe: () => scroller.detach()}); // Ensure proper cleanup
           // Handle cell rendering for MSA
-          grid.sub(grid.onCellRender.subscribe((e) => {
+          const tableCol = gCol.column;
+          sub(grid.onCellRender.subscribe((e) => {
             const cell = e.cell;
-            if (!cell || !cell.isColHeader || cell?.gridColumn?.name !== gCol?.name)
+            if (!cell || !cell.isColHeader || cell?.tableColumn?.dart !== tableCol?.dart)
               return;
 
             const cellBounds = e.bounds;