Added features for aggregated ligand interaction view and interactivity with heat map

README.md

-# PDB ligand environment component
+# PDB LigandEnv component
 
-This is a web-component to display ligand structure in 2D along with its interactions. Ligand can be perceived as a set of covalently linked pdb residues (refered to as bound molecule) or a single pdb residue. This depiction can be enriched with a substructure highlight, atom names, and binding site interactions.
+This is a web-component to display ligand structure in 2D along with its interactions. This depiction can be enriched with substructure highlight, atom names, binding site interactions and aggregated protein-ligand interactions.
 
-## Step after cloning (use local server to see demo pages)
+## Installation
 
 ```shell
-npm run install
+npm install
 npm run build
 npm run start
-
-open any of the *.html pages in the demo directory
 ```
+To see demo, copy demo directory to build and open any of the html pages.
 
 ## Component modes
 
-* Mode A: Display bound molecule and its interactions
-* Mode B: Display ligand and its interactions
-* Mode C: Display ligand (chemical component) only
+* Mode A: Display ligand and its interactions (Using pdb-id, pdb-res-id and pdb-chain-id)
+* Mode B: Display boundmolecule and its interactions (Using pdb-id and bound-molecule-id)
+* Mode C: Display ligand only (Using pdb-res-name)
+* Mode D: Display ligand and aggregated interactions (Using pdb-res-name and contact-type)
 
-| Mode A | Mode B | Mode C |
-|:------------------: | :-------: | :-------: |
-| <img src="https://www.ebi.ac.uk/~lpravda/imgs/1cbs_REA_200_A.png"/>| <img src="https://www.ebi.ac.uk/~lpravda/imgs/3d12_bm1.png"/> | <img src="https://www.ebi.ac.uk/pdbe-srv/pdbechem/image/showNew?code=VIA&size=500"/> |
-| [1cbs REA 200 A](https://www.ebi.ac.uk/pdbe/entry/pdb/1cbs/bound/REA) | 3D12 bm1 (`2xGLC-2xBGC-LXZ-NGA-GL0`)| [wwPDB CCD - VIA](https://pdbe.org/chem/VIA)
+| Mode A | Mode B | Mode C | Mode D |
+|:------------------: | :-------: | :-------: | :-------: |
+| <img src="dependencies/REA_A_200.png">| <img src="dependencies/3d12_bm1.png"/> | <img src="https://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/ccd/V/VIA/VIA_500.svg"/> | <img src="dependencies/STI_aggregated_interactions.png"> |
+| [1cbs REA 200 A](https://www.ebi.ac.uk/pdbe/entry/pdb/1cbs/bound/REA) | [3D12 bm1 (`2xGLC-2xBGC-LXZ-NGA-GL0`)](https://www.ebi.ac.uk/pdbe/entry/pdb/3d12/branched/4)| [wwPDB CCD - VIA](https://pdbe.org/chem/VIA) | STI |
 
 ## How to use it
 
-The component can be inserted into the pages by two different ways. Either as a `web-component` using html tag, or directly by using javascript as a `plugin`.
+PDB LigandEnv can be inserted into web pages in two different ways. Either as a `web-component` using html tag, or directly by using javascript as a `plugin`.
 
 Interactions data displayed by the component can come from three different environments `Production`, `Development`, `Internal`. If no environment is specified `Production` is used as default..
 
@@ -53,7 +53,7 @@ A few files needs to be imported in the page before the component is attempted t
     charset="utf-8"></script>
 
 <!--PDBe interactions component-->
-<script type="module" src="pdb-ligand-env-component-0.3.0-min.js"></script>
+<script type="module" src="pdb-ligand-env-component-2.0.0-min.js"></script>
 ```
 
 #### A) Ligand interactions
@@ -68,16 +68,20 @@ A few files needs to be imported in the page before the component is attempted t
 <pdb-ligand-env pdb-id="3d12" bound-molecule-id="bm1"></pdb-ligand-env>
 ```
 
-#### C) Ligand/chemical component
+#### C) Ligand
 
 ```html
 <pdb-ligand-env pdb-res-name="CLR" zoom-on ></pdb-ligand-env>
 ```
 
+#### D) Ligand and aggregated interactions
+```html
+<pdb-ligand-env pdb-res-name="STI", contact-type=["hbond","hydrophobic","vdw"]></pdb-ligand-env>
+```
+
 The component contains a number of properties that can be set, in order to change data that are being displayed. First you need to define a component on the page:
 
 ```html
-
 <pdb-ligand-env id='SIA-component'></pdb-ligand-env>
 ```
 
@@ -87,14 +91,15 @@ and then inject data you want to display e.g.:
 let chemUrl = `https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/SIA/annotation`;
 let interactionsURL = "https://wwwdev.ebi.ac.uk/pdbe/graph-api/pdb/bound_ligand_interactions/4yy1/A/604";
 let component = document.getElementById('SIA-component');
-
-const depiction = await (await fetch(chemUrl)).json();
-const interactionsData = await (await fetch(interactionsURL)).json();
-const atomsToHighlight = ['C10', 'C11', 'O10'];
-
-component.depiction = depiction;
-component.ligandHighlight = atomsToHighlight;
-component.interactions = interactionsData;
+(async() => {
+    const depiction = await (await fetch(chemUrl)).json();
+    const interactionsData = await (await fetch(interactionsURL)).json();
+    const atomsToHighlight = ['C10', 'C11', 'O10'];
+
+    component.depiction = depiction;
+    component.ligandHighlight = atomsToHighlight;
+    component.interactions = interactionsData;
+})()
 ```
 
 ### Plugin
@@ -148,6 +153,13 @@ this.display.initLigandInteractions('1cbs', 200, 'A');
 
 // to display chemical component with atom names only
 this.display.initLigandDisplay('HEM', true);
+
+// to display aggregated protein-ligand interactions
+this.display.initLigandDisplay('STI').then(() => {
+    this.display.initLigandWeights('STI').then(() => {
+        this.display.showWeights(["hydrophobic"]);
+    })
+})
 ````
 
 ## Parameters
@@ -157,7 +169,8 @@ this.display.initLigandDisplay('HEM', true);
 | pdb-id              | string    | No       | PDB id of a protein to retrieve interactions from. `(mode A and B only)` |
 | bound-molecule-id   | string    | No       | PDB bound molecule id `(mode A only)` |
 | pdb-res-name        | string    | No       | PDB residue name aka: *auth_comp_id* `(mode C only)`
-| pdb-res-id          | number    | No       | PDB residue id aka: *auth_seq_id* `(mode B only)`
+| pdb-res-id          | number    | No       | PDB residue id aka: *auth_seq_id* `(mode B only)` |
+| contact-type        | string[]  | No       | protein-ligand contact_type calculated by pdbe-arpeggio `(mode D only)` | 
 | pdb-chain-id        | string    | No       | PDB residue chain aka: *auth_asym_id*  `(mode B only)`|
 | substructure        | string[]  | No       | List of atom names to be highlighted on the ligand structure |
 | color               | string    | No       | HEX representation of the color highlight. `(Default: #D3D3D3)` |

demo/demo_aggregated_interaction.html

+<!doctype html>
+<html lang="en">
+
+<head>
+
+  <script src="https://d3js.org/d3.v5.min.js"></script>
+  <!-- CSS style to be used for scene drawing (required for saving SVGs.) -->
+  <link rel="stylesheet" href="http://127.0.0.1:8080/pdb-ligand-env-svg.css" />
+  <!-- UI icons -->
+  <link rel="stylesheet" href="https://ebi.emblstatic.net/web_guidelines/EBI-Icon-fonts/v1.3/fonts.css" />
+  <!-- Web component polyfill (only loads what it needs) -->
+  <script src="https://cdn.jsdelivr.net/npm/@webcomponents/webcomponentsjs/webcomponents-lite.js" charset="utf-8">
+  </script>
+  <script src="https://cdn.jsdelivr.net/npm/@webcomponents/webcomponentsjs/custom-elements-es5-adapter.js"
+    charset="utf-8"></script>
+  <!--PDBe interactions component-->
+  <script type="module" src="http://127.0.0.1:8080/pdb-ligand-env-component-1.0.0-min.js"></script>
+
+</head>
+
+<body>
+
+  <!--Mode A-->
+  <div style="position: relative; float: left;">
+    <div style="width: 500px; height: 500px; position: relative">
+      <pdb-ligand-env pdb-res-name="STI", contact-type="total"></pdb-ligand-env>
+    </div>
+  </div>
+
+
+</body>
+
+</html>
\ No newline at end of file

gulpfile.js

@@ -4,6 +4,7 @@ const del = require('del');
 const concat = require('gulp-concat');
 const header = require('gulp-header');
 const minify = require("gulp-minify");
+const cp = require('child_process');
 
 const PACKAGE_ROOT_PATH = process.cwd();
 const PKG_JSON = require(path.join(PACKAGE_ROOT_PATH, "package.json"));
@@ -18,7 +19,7 @@ const banner = ['/**',
 ].join('\n');
 
 const license = ['/**',
-    ' * Copyright 2019-2020 Lukas Pravda <lpravda@ebi.ac.uk>',
+    ' * Copyright 2024-2030 Protein Data Bank in Europe <pdbehelp@ebi.ac.uk>',
     ' * European Bioinformatics Institute (EBI, http://www.ebi.ac.uk/)',
     ' * European Molecular Biology Laboratory (EMBL, http://www.embl.de/)',
     ' * Licensed under the Apache License, Version 2.0 (the "License");',
@@ -94,5 +95,11 @@ gulp.task('minifyPlugin', () => {
         .pipe(gulp.dest('build/'));
 });
 
+gulp.task('createDoc', function (cb) {
+    cp.exec('./node_modules/.bin/jsdoc -c jsdoc.json', function(err, stdout, stderr){
+        cb(err);
+    })
+});
+
 gulp.task('default', gulp.series('clean', 'copyAppCSS', 'concat', 'concatCSS',
-    'copyXML', 'copyIndex', 'copyMapping', 'minifyPlugin'));
\ No newline at end of file
+    'copyXML', 'copyIndex', 'copyMapping', 'minifyPlugin', 'createDoc'));
\ No newline at end of file

jsdoc.json

+{
+  "tags": {
+    "allowUnknownTags": true
+  },
+  "opts": {
+    "template": "node_modules/better-docs",
+    "destination": "build/docs"
+  },
+  "plugins": [
+    "node_modules/better-docs/typescript",
+    "plugins/markdown"
+  ],
+  "source": {
+    "includePattern": "\\.(jsx|js|ts|tsx)$",
+    "include": ["README.md", "src/component", "src/plugin"]
+  },
+  "templates": {
+    "cleverLinks": false,
+    "monospaceLinks": false,
+    "default": {
+      "outputSourceFiles": true
+    },
+    "path": "ink-docstrap",
+    "theme": "cerulean",
+    "navType": "vertical",
+    "linenums": true,
+    "dateFormat": "MMMM Do YYYY, h:mm:ss a"
+  }
+}
\ No newline at end of file

package.json

 {
   "name": "pdb-ligand-env",
-  "version": "1.0.0",
+  "version": "2.0.0",
   "description": "",
   "main": "app.js",
   "dependencies": {
     "@types/d3": "^5.16.3",
     "@types/d3-tip": "^3.5.5",
+    "@types/ws": "^8.5.4",
     "d3": "^5.16.0",
     "d3-tip": "^0.9.1",
     "d3scription": "^1.0.1",
     "lit-element": "^2.4.0",
-    "typescript": "^4.0.2"
+    "typescript": "^5.3.3"
   },
   "devDependencies": {
     "@babel/core": "^7.12.3",
@@ -18,7 +19,8 @@
     "@babel/preset-env": "^7.12.1",
     "@babel/runtime": "^7.12.1",
     "@webcomponents/webcomponentsjs": "^2.5.0",
-    "babel-loader": "^8.1.0",
+    "babel-loader": "^9.1.3",
+    "better-docs": "^2.7.3",
     "browser-sync": "^2.26.13",
     "camelcase": "^5.0.0",
     "clean-webpack-plugin": "^1.0.1",
@@ -30,14 +32,16 @@
     "gulp-concat": "^2.6.1",
     "gulp-header": "^2.0.9",
     "gulp-minify": "^3.1.0",
+    "jsdoc": "^4.0.2",
     "live-server": "^1.2.1",
     "npm-run-all": "^4.1.3",
     "onchange": "^6.1.1",
     "style-loader": "^0.23.1",
     "ts-node": "^7.0.1",
     "url-loader": "^1.1.2",
-    "webpack": "^5.2.0",
-    "webpack-cli": "^3.3.12"
+    "webpack": "^5.89.0",
+    "webpack-cli": "^5.1.4",
+    "webpack-dev-server": "^4.15.1"
   },
   "scripts": {
     "tscW": "tsc -w",

src/component/component.js

@@ -3,6 +3,14 @@ import { LitElement } from 'lit-element';
 import "../styles/pdb-ligand-env.css";
 
 // Extend the LitElement base class
+/**
+ * PDB LigandEnv component to display ligand structure in 2D along with its interactions. 
+ * This depiction can be enriched with substructure highlight, atom names, binding site 
+ * interactions and aggregated protein-ligand interactions
+ * @component 
+ * @example <caption> Basic usage </caption>
+ * <pdb-ligand-env pdb-id="1cbs" pdb-res-id="200" pdb-chain-id="A" environment="development"></pdb-ligand-env>
+ */
 class pdbLigandEnv extends LitElement {
 
   //Get properties / attribute values
@@ -13,6 +21,7 @@ class pdbLigandEnv extends LitElement {
       entityId: { type: String, attribute: 'entity-id' },
       resName: { type: String, attribute: 'pdb-res-name' },
       resId: { type: Number, attribute: 'pdb-res-id' },
+      contactType: {type: Array, attribute: 'contact-type', noAccessors: true},
       chainId: { type: String, attribute: 'pdb-chain-id' },
       substructureHighlight: { type: Array, attribute: 'substructure' },
       substructureColor: { type: String, attribute: 'color' },
@@ -22,11 +31,27 @@ class pdbLigandEnv extends LitElement {
     };
   }
 
+  // Create custom accessors for contactType
+  set contactType(value) {
+    let prevCType = this._contactType + "";
+    this._contactType = value;
+    if (prevCType.length > 0) {
+      this.renderLigandEnv();
+    }
+  } 
+  get contactType() { return this._contactType; }
+
   constructor() {
     super();
   }
 
   async connectedCallback() {
+    this.renderLigandEnv();
+  }
+
+  renderLigandEnv() {
+    this.innerHTML = "";
+
     this.highlightSubstructure = [];
     let uiParams = new Config.UIParameters();
     uiParams.zoom = this.zoomOn;
@@ -47,12 +72,22 @@ class pdbLigandEnv extends LitElement {
         this.display.initLigandInteractions(this.pdbId, this.resId, this.chainId);
       }
     }
-    else if (this.resName) {
-      this.display.initLigandDisplay(this.resName, names).then(() => this.display.centerScene());
+    else if (this.resName){
+      this.display.initLigandDisplay(this.resName, names).then(() => {
+        if (this.contactType){
+          if(this.display.ligandIntxData === undefined){
+            this.display.initLigandWeights(this.resName).then(() => {
+              this.display.showWeights(this.contactType);
+            })
+          }
+          else {
+            this.display.showWeights(this.contactType);
+          }
+        }
+      })
     }
   }
 
-
   //#region properties
   set depiction(data) {
     if (!data) return;
@@ -61,6 +96,10 @@ class pdbLigandEnv extends LitElement {
     this.display.centerScene();
   }
 
+  set atomWeights(contactType) {
+    this.display.showWeights(contactType);
+  }
+
   set highlightSubstructure(data) {
     if (!data || !this.display) {
       console.log(`Argument needs to be a non empty array of strings.`);
@@ -78,12 +117,6 @@ class pdbLigandEnv extends LitElement {
     this.display.addLigandHighlight(this.substructureHighlight, this.highlightColor);
   }
 
-  set contourData(data) {
-    if (!data || !this.display || !this.display.depiction !== undefined) return;
-
-    this.display.addContours(data);
-  }
-
   set zoom(data) {
     if (this.display !== undefined) this.display.toggleZoom(data);
   }
@@ -104,4 +137,4 @@ class pdbLigandEnv extends LitElement {
 
 }
 // Register the new element with the browser.
-customElements.define('pdb-ligand-env', pdbLigandEnv);
\ No newline at end of file
+customElements.define('pdb-ligand-env', pdbLigandEnv);

src/plugin/config.ts

@@ -7,10 +7,16 @@ namespace Config {
     export const interactionShowLabelEvent: string = 'PDB.interactions.showLabel';
     export const interactionHideLabelEvent: string = 'PDB.interactions.hideLabel';
 
+    export const LigandShowAtomEvent: string = 'PDB.ligand.showAtom';
+    export const LigandHideAtomEvent: string = 'PDB.ligand.hideAtom';
+
     export const molstarClickEvent: string = 'PDB.molstar.click';
     export const molstarMouseoverEvent: string = 'PDB.molstar.mouseover';
     export const molstarMouseoutEvent: string = 'PDB.molstar.mouseout';
 
+    export const ligandHeatmapMouseoverEvent: string = 'PDB.ligHeatmap.mouseover';
+    export const ligandHeatmapMouseoutEvent: string = 'PDB.ligHeatmap.mouseout';
+
     export const aaTypes = new Map<string, Array<string>>([
         ['hydrophobic', new Array<string>('A', 'I', 'L', 'M', 'F', 'W', 'V')],
         ['positive', Array<string>('K', 'R', 'O')],

src/plugin/depiction.ts

 /**
  * This class contains all the details which are necessary for redrawing
- * RDKIt style 2D molecule depiction on a client side as well as some
- * other logic which should hopefully help with the initial placement of
+ * RDKit style 2D molecule depiction on a client side as well as some
+ * other logic for initial placement of
  * binding partners in the residue-level view.
  *
- * @author Lukas Pravda <lpravda@ebi.ac.uk>
  * @class Depiction
- * @param {string} ccdId PDB CCD id.
- * @param {Atom[]} atoms List of atoms.
- * @param {Bond[]} bonds Visual representation of bonds.
- * They do not correlate 1:1 with a number of bonds!
- * @param {Vector2D} resolution x,y dimension of the image. Needs to be used
- * for a scene shift, so it is centered.
- */
+ * @param {HTMLElement} parent HTMLElement on which depiction to be displayed.
+ * @param {any} root SVG element for the depiction.
+ * @param {any} data Json annotation of ligand SVG
+ **/
+
 class Depiction {
     ccdId: string;
     atoms: Atom[];
     bonds: Bond[];
 
     resolution: Vector2D;
-
+    private parent: HTMLElement;
     private root: d3.Selection<SVGGElement, unknown, null, undefined>;
-    private structure: d3.Selection<SVGGElement, unknown, null, undefined>;
-    private contour: d3.Selection<SVGGElement, unknown, null, undefined>;
     private highlight: d3.Selection<SVGGElement, unknown, null, undefined>;
+    public weight: d3.Selection<SVGGElement, unknown, null, undefined>;
+    private structure: d3.Selection<SVGGElement, unknown, null, undefined>;
 
-    constructor(parent: any, data: any) {
-        this.root = parent
-
+    constructor(parent: HTMLElement, root: any, data: any) {
+        this.root = root;
+        this.parent = parent;
         this.highlight = this.root.append('g').attr('id', 'highlight');
+        this.weight = this.root.append('g').attr('id', 'weight');
         this.structure = this.root.append('g').attr('id', 'structure');
-        this.contour = this.root.append('g').attr('id', 'contour');
 
         this.ccdId = data.ccd_id;
         this.resolution = new Vector2D(data.resolution.x, data.resolution.y);
@@ -53,7 +50,9 @@ class Depiction {
             }
 
             this.bonds.push(bond);
+
         });
+
     }
 
 
@@ -62,10 +61,10 @@ class Depiction {
      * atom.
      *
      * Present implementation sorts all the partners based on the atom
-     * degree and then gets the one with the lovest degree and places
+     * degree and then gets the one with the lowest degree and places
      * the initial residue position along the vector pointing from it.
      *
-     * @param {string[]} atomNames list of atom names the bound residue
+     * @param {string[]} atomNames array of atom names the bound residue
      * has a contact with.
      * @returns {Vector2D} Returns an initial placement of the residue in contact.
      * @memberof Depiction
@@ -89,6 +88,13 @@ class Depiction {
 
         return new Vector2D(x, y);
     }
+    
+    /**
+     * Draws ligand structure by appending svg:path
+     * elements corresponding to bonds and atoms with labels
+     * @param {boolean} true if atom names need to be displayed
+     * @memberof Depiction
+     */
 
     public draw(atomNames: boolean = false) {
         this.structure.selectAll("*").remove();
@@ -99,6 +105,12 @@ class Depiction {
         else this.appendLabels();
     }
 
+    /**
+     * Highlights atoms and bonds connecting them
+     * @param {string[]} atoms array of atom names to higlight
+     * @param {string} color color to be used for higlighting
+     * @memberof Depiction
+     */
     public highlightSubgraph(atoms: Array<string>, color: string = undefined) {
         if (!this.atoms || !atoms) return;
 
@@ -125,17 +137,75 @@ class Depiction {
             .attr('d', x => `M ${x.bgn.position.x},${x.bgn.position.y} ${x.end.position.x},${x.end.position.y}`)
             .attr('style', `fill:none;fill-rule:evenodd;stroke:${color};stroke-width:22px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1`)
     }
+    
+    /**
+     * Adds circles around atoms corresponding to the value of 
+     * their weights.The size, color and number of crcles around 
+     * atom indicates the strength of weight. Currently maximum of
+     * three circles are drawn
+     * @param {any} weights objects with atom names and value of weight
+     * @param {string} colorScheme Name of color to be used for circles
+     * @memberof Depiction
+     */
+
+    public addCircles(weights: any, colorScheme: string): void {
+        this.atoms.forEach(x => {
+            x.value = weights.filter(y => y.atom == x.name).map(z => z.value)[0]
 
-    public addContour(data: any) {
-        this.contour.selectAll('*').remove();
+        })
+        const data = this.atoms.filter(x => x.value >0);
+        const intxWeights = weights.map(x => x.value);
+        const gradient = new Model.Gradient(intxWeights, colorScheme).getScales();
+        const q1 = d3.quantile(intxWeights, 0.25);
+        const q3 = d3.quantile(intxWeights, 0.75);
+        
+        const firstScale = gradient.firstScale;
+        const secondScale = gradient.secondScale;
+        const thirdScale = gradient.thirdScale;
+        
+        this.weight.selectAll()
+            .data(data)
+            .enter()
+            .each(function(x: any){
+                if(x.value >= q1){
+                    d3.select(this)
+                    .append('circle')
+                        .attr('cx', x.position.x)
+                        .attr('cy', x.position.y)
+                        .attr('r', secondScale.radiusScale(x.value))
+                        .attr('fill', secondScale.colorScale(x.value))
+                        .attr("fill-opacity", "0.5")
+                    if(x.value >= q3){
+                        d3.select(this)
+                        .append('circle')
+                            .attr('cx', x.position.x)
+                            .attr('cy', x.position.y)
+                            .attr('r', thirdScale.radiusScale(x.value))
+                            .attr('fill', thirdScale.colorScale(x.value))
+                            .attr("fill-opacity", "0.5")
+                    }
+                }
+            });
 
-        this.contour.append('div').text(`'contour data goes here: ${data}`);
+        this.weight.selectAll()
+            .data(data)
+            .enter()
+            .append('circle')
+                .attr("cx", x => x.position.x)
+                .attr("cy", x => x.position.y)
+                .attr("r", x => firstScale.radiusScale(x.value))
+                .attr("fill", x=> firstScale.colorScale(x.value))
+                .attr("fill-opacity", "0.5")
+                .on('mouseenter', (x:Atom) => this.atomMouseEnterEventHandler(x, true))
+                .on('mouseleave', () => this.atomMouseLeaveEventHandler(true));     
+            
     }
 
     /**
-     * Appends to a given selection the visual representation of bonds as svg:path elements.
-     *
+     * Appends to a given selection the visual representation of 
+     * bonds as svg:path elements.
      * representation of the bond visuals.
+     * @private
      * @memberof Depiction
      */
     private appendBondVisuals(): void {
@@ -149,7 +219,7 @@ class Depiction {
 
     /**
      * Append atom name labels to the visualization.
-     *
+     * @private
      * @memberof Depiction
      */
     private appendAtomNames() {
@@ -167,12 +237,8 @@ class Depiction {
     }
 
     /**
-     * Append depiction labels to the visualization. Because RDKIt places
-     * the labels slightly differently this information needs to be
-     * consumed too, because we cannot use just atom position directly.
-     * Also there are all sorts of colorful subscripts and superscripts,
-     * so it is much easier to use it this way.
-     *
+     * Append depiction labels to the visualization.
+     * @private
      * @memberof Depiction
      */
     private appendLabels() {
@@ -183,7 +249,7 @@ class Depiction {
             .data(data)
             .enter()
             .append('g')
-            .attr('filter', 'url(#solid-background)')
+            .attr('filter', 'labels')
             .each(function (x: any) {
                 for (var i = 0; i < x.labels.length; i++) {
                     d3.select(this)
@@ -196,6 +262,12 @@ class Depiction {
             });
     }
 
+    /**
+     * Finds the center of an array of atoms
+     * @param {string} ids atom ids 
+     * @return {Vector2D} coordinates of center
+     * @memeberof Depiction
+     */
     public getCenter(ids: string[]): Vector2D {
         let coords = new Array<Vector2D>();
 
@@ -214,7 +286,6 @@ class Depiction {
      *
      *
      * @param {Map<string, number>} map
-     * @returns
      * @memberof Depiction
      */
     public sortMap(map: Map<string, number>) {
@@ -232,9 +303,81 @@ class Depiction {
 
         return newMap;
     }
+
+    // #region event handlers
+    /**
+     * Mouse enter event handler for circles around atoms
+     * depicting their weights
+     * @public
+     * @param {Atom} atom object
+     * @param {boolean} propagation if event should be triggered on external components
+     * @memebrof Depiction
+     */
+
+    public atomMouseEnterEventHandler(x: Atom, propagation: boolean){
+        this.fireExternalAtomEvent(x, propagation, Config.LigandShowAtomEvent);
+    }
+
+    /**
+     * Mouse leave event handler for circlea round atoms
+     * depicting their weights
+     * @public
+     * @param {boolean} propagation if event should be triggered on external components
+     * @memberof Depiction
+     */
+    public atomMouseLeaveEventHandler(propagation: boolean){
+        this.fireExternalNullEvent(propagation, Config.LigandHideAtomEvent);
+    }
+    // #endregion
+
+    // #region fire events
+    /**
+     * Dispatches custom event to display atom names and
+     * corresponding weights on tooltip on mouse enter
+     * @private
+     * @param {Atom} atom object
+     * @param {string} eventName name of event
+     * @memeberof Depiction
+     */
+    private fireExternalAtomEvent(atom: Atom, propagation:boolean, eventName: string){
+        const e = new CustomEvent(eventName, {
+            bubbles: true,
+            detail: {
+                tooltip: atom.toTooltip(),
+                external: propagation
+            }
+        });
+        this.parent.dispatchEvent(e);
+    }
+
+    /**
+     * Dispatches event to hide tooltip on mouse leave
+     * @private
+     * @param {boolean} propagation if event should be triggered on external components
+     * @param {string} eventName name of event
+     * @memeberof Depiction 
+     */
+    private fireExternalNullEvent(propagation:boolean, eventName: string) {
+        const e = new CustomEvent(eventName, {
+            bubbles: true,
+            detail: {
+                external: propagation
+            }
+        });
+
+        this.parent.dispatchEvent(e);
+    }
+
+    // #endregion
+
 }
 
 
+
+
+
+
+
 /**
  * Atom from the depiction
  *
@@ -247,27 +390,37 @@ class Atom {
     name: string;
     labels: any;
     position: Vector2D;
-    connectivity: number
+    connectivity: number;
+    value: number;
 
     constructor(item: any) {
         this.name = item.name;
         this.labels = item.labels;
         this.position = new Vector2D(item.x, item.y);
         this.connectivity = 0;
+        this.value = 0;
     }
 
     /**
      *
      *
      * @param {Atom} other
-     * @returns true if the atoms are equal
+     * @returns {boolean} true if the atoms are equal
      * @memberof Atom
      */
-    public equals(other: Atom) {
+    public equals(other: Atom): boolean {
         if (!(other instanceof Atom)) return false;
 
         return other.name === this.name;
     }
+
+    /**
+     * @return {string} name of atom
+     * @memberof Atom
+     */
+    public toTooltip(): string {
+        return `<span>${this.name} | ${this.value}</span>`;
+    }
 }
 
 /**
@@ -340,7 +493,6 @@ class Vector2D {
     }
 }
 
-
 /**
  * Represents a bond in a 2D depiction.
  *
@@ -356,12 +508,6 @@ class Bond {
     coords: string;
     style: string;
 
-    /**
-     *Creates an instance of the bond.
-     * @param {Atom} a
-     * @param {Atom} b
-     * @memberof Bond
-     */
     constructor(a: Atom, b: Atom, coords: string, style: string) {
         this.bgn = a;
         this.end = b;
@@ -389,7 +535,7 @@ class Bond {
      * Check whether or not a bond contains the atom.
      *
      * @param {Atom} other The other side of the bond
-     * @returns True if the atom is a part of the bond, false otherwise.
+     * @returns {boolean} True if the atom is a part of the bond, false otherwise.
      * @memberof Bond
      */
     public containsAtom(other: Atom) {

src/plugin/manager.ts

+/**
+ * This class contains methods for creating all the visualization
+ * components of the LigandEnv
+ *
+ * @class Visualization
+ * @param {HTMLElement} element HTMLElement to display the visualization
+ * @param {Config.UIParameters} uiParameters UI parameter configurations
+ * @param {string} env environment to fetch data from
+ * 
+ */
 class Visualization {
     // component related
     private parent: HTMLElement;
@@ -26,6 +36,7 @@ class Visualization {
 
     private visualsMapper: VisualsMapper;
     private interactionsData: any;
+    private ligandIntxData: any;
     private selectedResidueHash: string;
     private nodeDragged: boolean;
 
@@ -68,8 +79,11 @@ class Visualization {
 
         if (uiParameters.zoom) this.zoomHandler = this.getZoomHandler();
 
+        document.addEventListener(Config.ligandHeatmapMouseoverEvent, e => this.ligHeatmapMouseoverEventHandler(e));
+        document.addEventListener(Config.ligandHeatmapMouseoutEvent, () => this.ligHeatmapMouseoutEventHandler());
+
         document.addEventListener(Config.molstarClickEvent, e => this.molstarClickEventHandler(e));
-        document.addEventListener(Config.molstarMouseoverEvent, e => this.molstarClickEventHandler(e));
+        document.addEventListener(Config.molstarMouseoverEvent, e => this.molstarClickEventHandler(e)); 
         document.addEventListener(Config.molstarMouseoutEvent, () => this.molstarMouseoutEventHandler());
 
         d3.select(this.parent).on('resize', () => this.resize());
@@ -95,7 +109,7 @@ class Visualization {
     private molstarClickEventHandler(e: any) {
         if (this.fullScreen) return;
 
-        let hash = `${e.eventData.auth_asym_id}${e.eventData.auth_seq_id}${e.eventData.ins_code}`;
+    let hash = `${e.eventData.auth_asym_id}${e.eventData.auth_seq_id}${e.eventData.ins_code}`;
 
         this.nodes?.each((node: Model.InteractionNode, index: number, group: any) => {
             this.nodeDim(node, index, group);
@@ -109,6 +123,22 @@ class Visualization {
 
     }
 
+    private ligHeatmapMouseoverEventHandler(e: any) {
+        if (this.depiction === undefined) return;
+        const atomName = e.detail.name; // CustomEvent
+        const atom = this.depiction.atoms.filter(x => x.value >0 && x.name === atomName);
+        if (atom.length > 0) {
+            this.depiction.atomMouseEnterEventHandler(atom[0], true);
+        } else {
+            this.depiction.atomMouseLeaveEventHandler(false);
+        }
+    }
+
+    private ligHeatmapMouseoutEventHandler() {
+        if (this.depiction === undefined) return;
+        this.depiction.atomMouseLeaveEventHandler(true);
+    }
+
 
     /**
      * Handles mouse leave molstar event. Removes interaction node highlight
@@ -260,7 +290,7 @@ class Visualization {
      * PDBeChem process.
      *
      * @param {string} ligandId
-     * @returns
+     * @param {boolean} withNames true for displaying atom names
      * @memberof Visualization
      */
     public async initLigandDisplay(ligandId: string, withNames: boolean = false) {
@@ -272,19 +302,50 @@ class Visualization {
             .then(() => this.centerScene());
     }
 
+    
+     /**
+     * Download aggregated protein-ligand interactions data.
+     *
+     * @param {string} ligandId
+     * @memberof Visualization
+     */   
+    
+    public async initLigandWeights(ligandId: string){
+        const weightUrl = `https://raw.githubusercontent.com/roshkjr/Learning-sources/main/${ligandId}_atom_residue_intx.json`
+        return d3.json(weightUrl)
+            .then((d: any) => this.ligandIntxData = d);
+    }
+
 
     /**
      * Add depiction to the canvas from external resource.
      *
-     * @param {*} depiction Content of annotation.json file generated by
+     * @param {any} depiction Content of annotation.json file generated by
      * the PDBeChem process.
+     * @param {boolean} withNames true for displaying atom names
      * @memberof Visualization
      */
     public addDepiction(depiction: any, withNames: boolean) {
-        this.depiction = new Depiction(this.depictionRoot, depiction);
+        this.depiction = new Depiction(this.parent, this.depictionRoot, depiction);
         this.depiction.draw(withNames);
+
     }
 
+    /**
+     * Adds circles around atoms higlighting the weights of atoms.
+     *
+     * @param {string} contactType 
+     * @memberof Visualization
+     */
+    public showWeights(contactType: string[]){
+        if ((this.depiction === undefined) || (this.ligandIntxData) === undefined) return;
+        const atomPropensity= new Model.LigandIntx(this.ligandIntxData, contactType).getAtomIntxPropensity();
+        const colorScheme = "Greens";
+        this.depiction.addCircles(atomPropensity, colorScheme);
+        if(this.zoomHandler !== undefined){
+            this.zoomHandler(this.svg, d3.zoomIdentity)
+        };
+    }
 
     /**
      * Show depiction with/without atom names
@@ -312,26 +373,16 @@ class Visualization {
      * @memberof Visualization
      */
     public addLigandHighlight(highlight: string[], color: string = undefined) {
+        if (!this.depiction) return;
         this.depiction.highlightSubgraph(highlight, color);
     }
-
-    /**
-     * Add contours to the ligand structure. The previous contours are
-     * going to be removed.
-     *
-     * @param {*} data
-     * @memberof Visualization
-     */
-    public addContours(data: any) {
-        this.depiction.addContour(data);
-    }
-
-
+    
     /**
      * Add ligand interactions to the canvas
      *
      * @param {*} data Data content of the API end point
      * /pdb/bound_ligand_interactions
+     * @param {boolean} true if atom names to be displayed
      * @memberof Visualization
      */
     public addLigandInteractions(data: any, withNames: boolean = false) {
@@ -356,7 +407,7 @@ class Visualization {
     /**
      * Add bound molecule interactions to the canvas.
      *
-     * @param {*} data Data content of the API end point
+     * @param {any} data Data content of the API end point
      * /pdb/bound_molecule_interactions
      * @param {string} bmId Bound molecule id
      * @memberof Visualization
@@ -376,6 +427,7 @@ class Visualization {
 
 
     // #region menu functions
+    
     /**
      * Export scene into an SVG components. It relies on the availability
      * of the external CSS for SVG styling. Otherwise it does not work.
@@ -611,6 +663,7 @@ class Visualization {
 
         this.parent.dispatchEvent(e);
     }
+        
 
     // #endregion fire events
 
@@ -668,7 +721,6 @@ class Visualization {
      * @param {Model.InteractionNode} n Interaction node user clicked to
      * @param {number} i index o the interaction node
      * @param {*} g group of interaction nodes
-     * @returns
      * @memberof Visualization
      */
     private selectLigand(n: Model.InteractionNode, i: number, g: any) {
@@ -783,7 +835,7 @@ class Visualization {
 
     /**
      * Setup display of interactions for bound molecule.
-     * * This includes: setup of links, nodes, simulation and subscribing to relevant events.
+     * This includes: setup of links, nodes, simulation and subscribing to relevant events.
      * No depiction is required for this step.
      *
      * @private

src/plugin/model.ts

@@ -59,6 +59,8 @@ namespace Model {
     /**
      * Data model representing a single residue, which is a part of the
      * bound molecule. This residue is unique in the entire binding site.
+     * @param {any} data 
+     * @param {boolean} isLigand true if the residue is a ligand
      */
     export class Residue {
         id: string
@@ -496,4 +498,114 @@ namespace Model {
         }
     }
 
+    export class LigandIntx{
+        data: any;
+        contactTypes: string[];
+        filteredData: any;
+
+        constructor(data: any, contactTypes:string[]){
+            this.data = data;
+            this.contactTypes = contactTypes;
+            this.filteredData = this.getFilteredData();
+
+        }
+
+        private getAtomResidueObj(x: string[]){
+            return {
+                "atom": x[0],
+                "AA": x[1],
+                "count": x[2]
+            }
+        }
+
+        private getFilteredData(){
+            const filteredData = new Array();
+            for (const contactType in this.data){
+                if (this.contactTypes.includes(contactType)){
+                    filteredData.push(...this.data[contactType].map(this.getAtomResidueObj));
+                }
+            }
+            return filteredData
+        }
+
+        public getAtomIntxPropensity(){
+            const atomCount = new Array();
+            this.filteredData.reduce(function(acc, currentValue){
+                if(!acc[currentValue.atom]){
+                    acc[currentValue.atom] = {"atom": currentValue.atom, "count": 0};
+                    atomCount.push(acc[currentValue.atom]);
+                }
+                acc[currentValue.atom].count += currentValue.count;
+                return acc
+            },{});
+
+            const totalIntx = atomCount.reduce(function(acc, currentValue){
+                acc += currentValue.count;
+                return acc;
+            }, 0)
+
+            const atomPropensity = atomCount.map((x) => 
+                ({"atom": x.atom,
+                 "value": (x.count/totalIntx).toFixed(2)
+                })
+                );
+
+            return atomPropensity
+            
+        }
+    }
+
+    /**
+     * Data model representing scale of a circles
+     * Stores scale for radius and color
+     */
+    export class Scale{
+        radiusScale: any;
+        colorScale: any;
+
+        constructor(radiusScale:any, colorScale:any){
+            this.radiusScale = radiusScale;
+            this.colorScale = colorScale;
+        }
+    
+    }
+
+    /**
+     * Gradient object with three
+     * level scales for circles to highlight
+     * @param {any} weight
+     * @param {string} colorScheme color to be used for generating gradient 
+     */
+    export class Gradient {
+        weight: any;
+        colorScheme: string;
+    
+        constructor(weight: any, colorScheme:string){
+            this.weight = weight;
+            this.colorScheme = colorScheme;
+        }
+
+        /**
+         * Generates three level scales for the
+         * Gradient object
+         */
+        public getScales(){
+
+            const color = d3[`scheme${this.colorScheme}`][9];
+            const weightMax = Number(d3.max(this.weight));
+            const gradient = {firstScale: new Scale(d3.scaleLinear([0, weightMax], [20, 30]),
+                d3.scaleLinear([0,weightMax], ["#FFFFFF", color[4]])),
+                secondScale: new Scale(d3.scaleLinear([0,weightMax], [10, 20]),
+                d3.scaleLinear([0, weightMax], [color[5], color[7]])),
+                thirdScale: new Scale(d3.scaleLinear([0, weightMax], [2, 10]),
+                d3.scaleLinear([0, weightMax], [color[8], color[9]]))
+
+              };
+            
+              return gradient
+
+        }
+
+    }
+
 }
\ No newline at end of file

src/plugin/residuefactory.ts

@@ -45,7 +45,7 @@ class ResidueProvider {
      * Get single letter abbreviation of the ligand.
      *
      * @param {string} name Name of the chemical compound
-     * @returns Single letter abbreviation of the ligand
+     * @returns {string} Single letter abbreviation of the ligand
      * @memberof ResidueProvider
      */
     public getAminoAcidAbbreviation(name: string): string {
@@ -57,7 +57,6 @@ class ResidueProvider {
      * Fetch single letter abbreviations from API if they are not present
      *
      * @param {string} n
-     * @returns
      * @memberof ResidueProvider
      */
     public downloadAnnotation(r: Model.Residue): void {

src/plugin/resources.ts

@@ -128,7 +128,6 @@ namespace Resources {
      * @param {string} chainId
      * @param {number} resId
      * @param {Model.Environment} env
-     * @returns
      */
     export function ligandInteractionsAPI(pdbId: string, chainId: string, resId: number, env: Model.Environment) {
         let url = '';

src/plugin/ui.ts

@@ -114,6 +114,9 @@ let helpBonds = `
 
 // #endregion help
 
+/**
+ * @class UI
+ */
 
 
 class UI {
@@ -143,7 +146,6 @@ class UI {
      *
      * @param {Config.UIParameters} p Object with annotation which
      * UI elements should be created.
-     * @returns
      * @memberof UI
      */
     public register(p: Config.UIParameters) {
@@ -263,6 +265,8 @@ class UI {
             this.parent.addEventListener(Config.interactionClickEvent, e => this.nodeMouseEnterEventHandler(e));
             this.parent.addEventListener(Config.interactionMouseoverEvent, e => this.nodeMouseEnterEventHandler(e));
             this.parent.addEventListener(Config.interactionMouseoutEvent, () => this.nodeMouseLeaveEventHandler());
+            this.parent.addEventListener(Config.LigandShowAtomEvent, e => this.nodeMouseEnterEventHandler(e));
+            this.parent.addEventListener(Config.LigandHideAtomEvent, () => this.nodeMouseLeaveEventHandler());
         }
 
         if (this.residueLabel !== undefined) {

tsconfig.json

@@ -10,7 +10,7 @@
         "declaration": true,
         "module": "none",
         "moduleResolution": "node",
-        "out": "build/pdb-ligand-env-plugin.js"
+        "outFile": "build/pdb-ligand-env-plugin.js"
     },
     "include": ["src/plugin/**/*", ],
     "exclude": [