@datagrok/helm 2.0.7 → 2.1.0

package/package.json

@@ -1,7 +1,7 @@
 {
   "name": "@datagrok/helm",
   "friendlyName": "Helm",
-  "version": "2.0.7",
+  "version": "2.1.0",
   "author": {
     "name": "Oleksandra Serhiienko",
     "email": "oserhiienko@datagrok.ai"
@@ -9,7 +9,7 @@
   "description": "",
   "dependencies": {
     "@datagrok-libraries/utils": "^1.11.1",
-    "@datagrok-libraries/bio": "^5.5.0",
+    "@datagrok-libraries/bio": "^5.9.14",
     "cash-dom": "^8.1.1",
     "datagrok-api": "^1.7.2",
     "dayjs": "^1.10.6",

package/src/cell-renderer.ts

@@ -0,0 +1,110 @@
+import * as grok from 'datagrok-api/grok';
+import * as ui from 'datagrok-api/ui';
+import * as DG from 'datagrok-api/dg';
+
+import {findMonomers, parseHelm, getParts} from './utils';
+import {printLeftOrCentered} from '@datagrok-libraries/bio';
+
+
+export class HelmCellRenderer extends DG.GridCellRenderer {
+  get name() { return 'helm'; }
+
+  get cellType() { return 'helm'; }
+
+  get defaultWidth(): number | null { return 400; }
+
+  get defaultHeight(): number | null { return 100; }
+
+  onMouseMove(gridCell: DG.GridCell, e: MouseEvent): void {
+    const maxLengthWordsSum = gridCell.cell.column.temp['helm-sum-maxLengthWords'];
+    const maxIndex = Object.values(gridCell.cell.column.temp['helm-maxLengthWords']).length - 1;
+    const argsX = e.offsetX - gridCell.gridColumn.left + (gridCell.gridColumn.left - gridCell.bounds.x);
+    let left = 0;
+    let right = maxIndex;
+    let found = false;
+    maxLengthWordsSum[maxIndex + 1] = argsX + 1;
+    let mid = 0;
+    if (argsX > maxLengthWordsSum[0]) {
+      while (!found) {
+        mid = Math.floor((right + left) / 2);
+        if (argsX >= maxLengthWordsSum[mid] && argsX <= maxLengthWordsSum[mid + 1]) {
+          left = mid;
+          found = true;
+        } else if (argsX < maxLengthWordsSum[mid]) {
+          right = mid - 1;
+        } else if (argsX > maxLengthWordsSum[mid + 1]) {
+          left = mid + 1;
+        }
+        if (left == right) {
+          found = true;
+        }
+      }
+    }
+    left = (argsX >= maxLengthWordsSum[left]) ? left + 1 : left;
+    const monomers = findMonomers(gridCell.cell.value);
+    let s: string = gridCell.cell.value ?? '';
+    let subParts: string[] = parseHelm(s);
+    let allParts: string[] = getParts(subParts, s);
+    let tooltipMessage: HTMLElement[] = [];
+    for (let i = 0; i < allParts.length; ++i) {
+      if (monomers.has(allParts[i]))
+        tooltipMessage[i] = ui.divV([
+          ui.divText(`Monomer ${allParts[i]} not found.`),
+          ui.divText('Open the Property Panel, then expand Manage Libraries')
+        ]);
+    }
+    (((tooltipMessage[left]?.childNodes.length ?? 0) > 0))
+      ? ui.tooltip.show(ui.div(tooltipMessage[left]), e.x + 16, e.y + 16)
+      : ui.tooltip.hide();
+  }
+
+  render(g: CanvasRenderingContext2D, x: number, y: number, w: number, h: number,
+    gridCell: DG.GridCell, cellStyle: DG.GridCellStyle
+  ) {
+    const grid = gridCell.gridRow !== -1 ? gridCell.grid : undefined;
+    const undefinedColor = 'rgb(100,100,100)';
+    const grayColor = '#808080';
+    const monomers = findMonomers(gridCell.cell.value);
+    let s: string = gridCell.cell.value ?? '';
+    let subParts: string[] = parseHelm(s);
+    if (monomers.size == 0) {
+      const host = ui.div([], {style: {width: `${w}px`, height: `${h}px`}});
+      host.setAttribute('dataformat', 'helm');
+      host.setAttribute('data', gridCell.cell.value);
+      gridCell.element = host;
+      //@ts-ignore
+      const canvas = new JSDraw2.Editor(host, {width: w, height: h, skin: 'w8', viewonly: true});
+      return;
+    }
+    if (monomers.size > 0) {
+      w = grid ? Math.min(grid.canvas.width - x, w) : g.canvas.width - x;
+      g.save();
+      g.beginPath();
+      g.rect(x, y, w, h);
+      g.clip();
+      g.font = '12px monospace';
+      g.textBaseline = 'top';
+      let x1 = x;
+      let maxLengthWords: any = {};
+      let maxLengthWordSum: any = {};
+      let allParts: string[] = getParts(subParts, s);
+      for (let i = 0; i < allParts.length; ++i) {
+        maxLengthWords[i] = allParts[i].length * 7;
+        let color = monomers.has(allParts[i]) ? 'red' : grayColor;
+        g.fillStyle = undefinedColor;
+        x1 = printLeftOrCentered(x1, y, w, h, g, allParts[i], color, 0, true, 1.0);
+      }
+
+      maxLengthWordSum[0] = maxLengthWords[0];
+      for (let i = 1; i < allParts.length; i++) {
+        maxLengthWordSum[i] = maxLengthWordSum[i - 1] + maxLengthWords[i];
+      }
+      gridCell.cell.column.temp = {
+        'helm-sum-maxLengthWords': maxLengthWordSum,
+        'helm-maxLengthWords': maxLengthWords
+      };
+      g.restore();
+      return;
+    }
+  }
+}

package/src/constants.ts

@@ -12,14 +12,16 @@ export const jsonSdfMonomerLibDict = {
     "symbol": "MonomerCode"
 }
 
-export const MONOMER_MANAGER_MAP = {
-    'id': 'symbol', 
-    'n': 'name',
-    'na': 'naturalAnalog',
-    'type': 'polymerType',
-    'mt': 'monomerType', 
-    'm': 'molfile', 
-}
+export type WebEditorMonomer = {
+    id: string,     //symbol
+    n: string,      //name
+    na: string,     //natural analog
+    type: string,   //polymer type
+    mt: string,     //monomer type
+    m: string,      //molfile
+    at: {[group: string]: string},   //substituents
+    rs: number      //number of substituents
+  };
 
 export const SMILES = 'smiles';
 export const RGROUPS = "rgroups";