Design Hub developer guide - real time plugins

    Design Hub's real time plugins display information about a chemical structure, such as predicted properties, compound availability or patentability information, by connecting to databases or calling RESTful JSON web services. There are 2 technical approaches to defining and loading plugins:

    As described below in the specification, the 2 approaches follow the same concepts, and internally are managed by the same service, so outgoing call arguments are the same regardless of the technical choice, and your plugin's configuration will have identical behaviour in the application regardless of the API.

    Design checklist

    These real time plugins are meant to quickly display relevant, summary information about a chemical structure in a given topic. A chemical structure is typically optimized taking a dozen different attributes into account, which doesn’t allow a lot of details into any single one, but a summary level of detail is useful to prevent mistakes and provide options for further insight on demand. A summary of a topic should consist of a few key numbers, a few important category names, a single structure image, identifiers or hit counts. Further information can be provided as a link, which the users could follow and review later.

    Plugins provide good default configurations to the users, but optionally can be reconfigured using checkboxes, dropdowns or text field inputs.

    add property dropdownplugin window label

    Life-cycle

    Design Hub scans the service definitions find all real time plugins and generates a GUI element to enable or disable them. When a plugin is enabled, its window is displayed, and that subsequent structure editing can refresh the calculation results. This is done by calling the update() function or /update endpoint of all enabled plugins with the MRV formatted source of that structure. When the promise of this update is resolved or rejected, the results or error message appears for the users.

    real time plugin life-cycle

    Technical check-list

    • an instance of Design Hub available for development purposes, i.e.: the ability to stop and start it, to try different configuration options
    • for the NodeJS module API: familiarity with JavaScript, NodeJS and its module system and good understanding of Promises / async await operations
    • for the REST API: familiarity with REST API implementing frameworks in your toolkit's programming language (such as Spring Boot for Java, or fastAPI for Python)
    • basic understanding of Angular JS templating syntax

    NodeJS module API

    {info} NodeJS introduction material: https://www.youtube.com/watch?v=_l96hPlqzcI (78m), https://www.youtube.com/watch?v=hKQr2DGJjUQ (19m), https://www.youtube.com/watch?v=cJVXP1bU68Y (48m) NodeJS module description: https://nodejs.org/api/modules.html Promise introduction: https://www.html5rocks.com/en/tutorials/es6/promises/#toc-async, https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Statements/async_function Templating basics in Angular JS: https://docs.angularjs.org/tutorial/step_02

    Specification

    Real time plugins are NodeJS modules, denoted by their filename: *.realtime.js and location in the services directory as configured during installation.

    Update API

    A real time plugin exports the following properties:

    Name Type Required Description
    name string yes Unique identifier of the plugin, used by Design Hub for identification and internal communication. If multiple plugins use the same identifier, the last one to be loaded overrides the others.
    label string yes Human readable name of the plugin, used by Design Hub to display GUI elements related to this plugin: as menu entry in the menu to enable the plugin, as title of the panel displaying the results.
    update async function yes The main function of the plugin, called when the sketcher is used, once for each change. The function must return a Promise of the results / be declared as an async function. The results are broadcasted by the application.

    Arguments:
    mrvSource (string) MRV formatted chemical structure of the editor
    pinnedStructure (string) MRV formatted chemical structure of the (optionally) pinned structure used for comparisons
    this includes domain, settings and user for the current call

    Return value: Promise The return value can take 2 forms. Either it must be a JS Object with a client property containing the data to be linked to the template and a report property with the data needed for the report respectively, or it's a simple JS Object containing the data to be linked to the template, in which case, client and report are reserved keywords. Please see the skeleton below.
    hasReport boolean no Indicates whether this plugin provides report data or not. It controls the visibility of this plugin in design sets. If this property is set to true, this plugin will be visible in design sets. The default value is true.
    template string one of template or templateFile The plugin template is an HTML fragment that’s injected into the room’s interface as a panel. The templating language is Angular JS, which should allow interpolating formatted numbers or easily enumerating a list. The result of the update call is made available as the client variable inside the template fragment.
    templateFile string one of template or templateFile Relative path to an HTML file that contains the template.
    domains array of strings yes List of domains where this plugin may be used, when authentication is enabled in Design Hub. Use * to allow any domain.
    sortOrder number no Sorting order of the plugin as it appears on the GUI. Sorting is ascending. If no number is specified, plugins are sorted by name.
    Default: 9999
    getSettings async function no Configuration options exposed to a chemist in a generated UI component of the plugin. Values selected are passed in this to subsequent update() calls.
    Return value: Promise of array of objects. See settings.
    Has higher precendence than settings
    . Default: none
    settings array of objects no Configuration options exposed to a chemist in a generated UI component of the plugin. Values selected are passed in this to subsequent update() calls. A valid setting object has the following properties - see below.
    Default: []
    settings[*].label string yes Human friendly name of the setting.
    settings[*].type string yes One of: boolean, string, number, enum, multienum, project, project-object, objectenum, objectmultienum.
    settings[*].default any no Default value of the setting.
    settings[*].values array of strings or array of objects no / yes for enum type Picklist contents for enum type setting. enum, multienum accept an array of strings, while objectenum and objectmultienum accept an array of objects as possible values.
    settings[*].values[*].id string yes Saved value of the settings, must be unique among values of this settings
    settings[*].values[*].label string yes Human friendly label of the setting
    settings[*].values[*].category string no grouping key of settings
    docs string no HTML describing technical details of this plugin. When specified, an icon will be rendered on the plugin's GUI panel.
    contact string no Text describing ways to contact to owner of this plugin. URLs and email addresses will be automatically made clickable. When specified, an icon will be rendered on the plugin's GUI panel.

    Calculate API

    Realtime plugins also support a second, alternative API focusing on visualization and batch calculationsYou can also use an alternative and more powerful API with following properties. In the future, it is expected that the [update API] will be deprecated, but it's fully supported still.

    The key property that chooses the API alternatives is hasCalculateApi, see below:

    Name Type Required Description
    name string yes Unique identifier of the plugin, used by Design Hub for identification and internal communication. If multiple plugins use the same identifier, the last one to be loaded overrides the others.
    label string yes Human readable name of the plugin, used by Design Hub to display GUI elements related to this plugin: as menu entry in the menu to enable the plugin, as title of the panel displaying the results.
    hasCalculateApi boolean no Set to true to activate this API.
    calculate async function yes The main function of the plugin. The function must return a Promise with the results. The signature is described below.
    hasSettingsData boolean no Set to true if you want to provide settings data (this is different from settings)
    getSettingsData function no Async function that get object with field settings (containing the selected plugin settings) and returns Promise with any data. This data is then provided to the template.
    template string one of template or templateFile The plugin template is an HTML fragment that’s injected into the plugin panel of single compound view or single designset view. Data provided to the template is described below.
    templateFile string one of template or templateFile Relative path to an HTML file that contains the template.
    domains array of strings yes List of domains where this plugin may be used, when authentication is enabled in Design Hub. Use * to allow any domain.
    sortOrder number no Sorting order of the plugin as it appears on the GUI. Sorting is ascending. If no number is specified, plugins are sorted by name.
    Default: 9999
    getSettings async function no Same as in table above
    settings array of objects no Same as in table above
    docs string no HTML describing technical details of this plugin. When specified, an icon will be rendered on the plugin's GUI panel.
    contact string no Text describing ways to contact to owner of this plugin. URLs and email addresses will be automatically made clickable. When specified, an icon will be rendered on the plugin's GUI panel.
    batchUpdateSize number no Maximum number of structures to pass to calculate.
    hasExtendedVisualization boolean no Set to true if the plugin is able to display multiple structure visualization in single designset view. Default: false.
    hasSingleVisualization boolean no Set to false if the plugin should not be available in single compound view. Default: true.
    hasReport boolean no Set to false if the plugin does not provide any columns for single designset view grid. If both hasReport and hasExtendedVisualization is false, then the plugin will not be available in single designset view. Default: true.
    minVisualizationPoints number no Minimum number of structures selected to display the extended visualization. Default: 0.
    maxVisualizationPoints number no Maximum number of structures selected to display the extended visualization. Default: Infinite.
    onConfigurationChanged function no A callback function that Design Hub calls during initialization and whenever an administrator updates the Secrets of the system.

    Arguments:
    config (Object) An object with secrets attribute containing the key-value pairs of secrets from the Admin interface

    Typescript signature of the input parameter of calculate method:

    interface CalculateInput {
        compounds: {
            title: string; // Title of the structure
            mrvSource: string; // MRV formatted chemical structure
        }[];
        settings: {[key: string]: any}; // Settings object configured by the user when adding the plugin
        runner: "realtime" | "datacollector"; // realtime in case the plugin is run in single compound view, datacollector otherwise
    }

    Typescript signature of the output of calculate method, array of those objects should be returned (corresponding to the array of input compounds):

    interface CalculateOutput {
        client?: any;
        report?: any;
    }

    Typescript signature of the object passed to the template:

    interface TemplateInput {
        data: {
            settings: any; // Settings configured for the plugin
            settingsData: any; // Data returned from the getSettingsData method
            records: {
                contentId: string; // Content ID of the structure
                title: string; // Title of the structure
                structure: string; // MRV formatted chemical structure
                report: any; // Report returned by the calculate method
                client: any; // Client object returned by the calculate method
                color: string; // Color for the given compound (corresponding to the selection)
                colorTones: string[]; // Five color tones of the color for distinguishing multiple values
            }[] // Array corresponding to the selected compounds
        };
    }

    Note: you may use _development authentication type to test aspects of your plugin specific to a domain. This authentication type accepts any username, password combination, where the 2 field string match.

    REST API

    Available from v20.3.1, Design Hub plugins are single-purpose microservice endpoints that describe the plugin and provide a calculation endpoint to be called as user activity demands. These are implemented by 2 JSON endpoints specified below.

    Specification

    Method: GET

    Path: baseURL (the specified remote service URL without any changes)

    Purpose: Provides metadata about the plugin.

    Required: yes

    Request parameters: None

    Response content-type: application/json

    Response body: JSON object with the following properties:

    Name Type Required Description
    type string yes The type property should be realtime for realtime plugins.
    name string yes Unique identifier of the plugin, used by Design Hub for identification and internal communication. If multiple plugins use the same identifier, the last one to be loaded overrides the others.
    label string yes Human readable name of the plugin, used by Design Hub to display GUI elements related to this plugin: as menu entry in the menu to enable the plugin, as title of the panel displaying the results.
    hasReport boolean no Information whether this plugin provides report data. Based on value visibility of this plugin in design set is set up (true == visible). If not provided value falls back to "true" (visible).
    template string yes The plugin template is an HTML fragment that’s injected into the Compound creation interface as a panel. The templating language is Angular JS, which should allow interpolating formatted numbers or easily enumerating a list. The result of the update call is made available as the client variable inside the template fragment.
    domains array of strings yes List of domains where this plugin may be used, when authentication is enabled in Design Hub. Use * to allow any domain.
    sortOrder number no Sorting order of the plugin as it appears on the GUI. Sorting is ascending. If no number is specified, plugins are sorted by name.Default: 9999
    settings array of objects no Configuration options exposed to a chemist in a generated UI component of the plugin. Values selected are passed in the settings object to subsequent POST /update calls. A valid setting object has the following properties - see below.
    Default: []
    settings[*].label string yes Human friendly name of the setting.
    settings[*].type string yes One of: boolean, string, number, enum, multienum, project, project-object, objectenum, objectmultienum .
    settings[*].default any no Default value of the setting.
    settings[*].values array of strings or array of objects no / yes for enum type Picklist contents for enum type setting. enum, multienum accept an array of strings, while objectenum and objectmultienum accept an array of objects as possible values.
    settings[*].values[*].id string yes Saved value of the settings, must be unique among values of this settings
    settings[*].values[*].label string yes Human friendly label of the setting
    settings[*].values[*].category string no grouping key of settings
    docs string no Text describing important usage details of this plugin. URLs will be automatically made clickable. When specified, an icon will be rendered on the plugin's GUI panel.
    contact string no Text describing ways to contact to owner of this plugin. URLs and email addresses will be automatically made clickable. When specified, an icon will be rendered on the plugin's GUI panel.

    Method: POST

    Path: <baseURL>/update

    Purpose: Called once for each compound change to obtain calculation results.

    Required: yes

    Request content-type: application/json

    Request body:

    Name Type Description
    structure string MRV formatted chemical structure of the editor
    pinnedStructure string MRV formatted chemical structure of the (optionally) pinned structure used for comparisons
    context JSON object Other information like user information about the caller if available, domain information, etc.
    settings JSON object JSON object containing key-value pairs as JSON strings for each setting entry where key matches selected setting label and values will match selected setting values

    Response content-type: application/json

    Response body: a JSON object including the following properties:

    Name Type Required Description
    client JSON object yes any data structure to be linked to the plugin template. Please see the skeleton below.
    report JSON object yes (can be null) A list of key-value pairs denoting the results in an easily filterable / sortable fashion.

    If your plugin doesn't provide reportable key-value pairs of results, you may use a simplified response body where the entire response data structure is linked to the plugin template. In this format, client and report variables are reserved keywords.

    Templates

    Templates provide a rich option set for realtime plugins so there's a dedicated page describing the available options and components made available through the application. Be sure to check out the examples below as well!

    • variable interpolation
    • iteration and conditional blocks
    • styling
    • <diff>
    • <larger>
    • <smaller>
    • <pager>
    • [structure]
    • <threedee>
    • <protein>
    • <ligand>

    For details and examples - read more in the template guide.

    Plugin skeleton

    Below, you can find 2 skeleton files for a realtime plugin implementing most of the API methods. The code below includes typescript definitions for all parameters and expected results, so that editors like Visual Studio Code can assist with static code analysis and adherence to the specifications.

    skeleton.realtime.js

    //@ts-check
    "use strict";
    
    const dhutils = require("@chemaxon/dh-utils");
    
    /**
     *
     * @typedef GetSettingsContext
     * @prop {User} user
     *
     * @typedef PluginSettings
     * @prop {string} label
     * @prop {'boolean'|'number'|'enum'|'multienum'|'project'|'text'|'objectenum'|'objectmultienum'} type
     * @prop {string[]|number[]|{id: string, label: string, category?: string}[]} [values]
     * @prop {string|number|boolean} [default]
     * @prop {number} [min]
     * @prop {number} [max]
     *
     * @typedef RealtimePluginContext
     * @prop {User} user
     * @prop {PluginConfiguration} settings
     * @prop {string} domain
     * 
     * @typedef User
     * @prop {string} userName
     * @prop {any} tokens OIDC TokenSet
     *
     * @typedef {Object} PluginConfiguration
     *
     * @typedef {Object} RealtimePluginResponse
     * @prop {Object} client matching the html template
     * @prop {Object<string,string|number|boolean>} report single level key-value report
     *
     * @typedef CalculateSettingsBody
     * @prop {User} user
     *
     * @typedef GetSettingsBody
     * @prop {User} user
     *
     * @typedef GetSettingsDataBody
     * @prop {PluginConfiguration} settings
     * @prop {User} user
     *
     * @typedef CalculateRequestBody
     * @prop {{ mrvSource: string, isReference: boolean }[]} compounds
     * @prop {User} user
     * @prop {PluginConfiguration} settings
     *
     * @typedef ResultFile
     * @prop {string} name
     * @prop {string} data
     * @prop {string} mime_type
     *
     * @typedef CalculateResponse
     * @prop {any} client matching the html template
     * @prop {{[key: string]: string|number|boolean|Object}} [report] report single level key-value report, extended with Objects for visualization
     * @prop {ResultFile[]} [files]
     *
     * @typedef ConfigurationValues
     * @prop {{[key: string]: string}} secrets
     */
    
    /**
     * Provide settings when the UI dialog is opened
     * @param {GetSettingsBody} body
     * @returns {Promise<PluginSettings[]>}
     */
    async function getSettings(body) {
      console.log("plugin-name getSettings", body.user);
      return [];
    }
    
    /**
     * Main body of the function
     * @param {CalculateRequestBody} body
     * @returns {Promise<CalculateResponse[]>}
     */
    async function calculate(body) {
      console.log("plugin-name calculate", body.settings, body.user);
    
      for (const compound of body.compounds) {
        console.log("plugin-name compounds", compound.mrvSource);
      }
    
      return body.compounds.map((compound) => ({
        client: {},
        report: {},
        files: []
      }));
    
    }
    
    /**
     * Fetch and provide values that all results needs, e.g. a protein structure or common chart configurations.
     * @param {GetSettingsDataBody} body
     * @returns {Promise<any>}
     */
    async function getSettingsData(body) {
      return {};
    }
    
    /**
     * Store and use values provided by Admin interface's Secret manager
     * @param {ConfigurationValues} config
     */
    function onConfigurationChanged(config) {
      console.log("plugin-name configuration", config.secrets);
    }
    
    module.exports = {
        name: "plugin-name",
        label: "Plugin Label",
        getSettings: getSettings,
        hasSettingsData: true,
        getSettingsData: getSettingsData,
        hasCalculateApi: true,
        calculate: calculate,
        hasExtendedVisualization: true,
        domains: ["*"],
        templateFile: "skeleton.template.html",
        docs: "To be added...",
        onConfigurationChanged: onConfigurationChanged
    };

    skeleton.template.html

    <style>
      .plugin-name {
        background-color: grey;
      }
    </style>
    
    <!-- for details of the data variable see TemplateInput -->
    <div class="plugin-name" ng-repeat="record in data.records">
      "client" variable from backend: {{record.client}}
      "title" of this record from DH: {{record.title}}
      "color" of this record suggested by DH: {{record.color}} / {{record.colorTones}}
    </div>
    
    <div>
      "settingsData": {{data.settingsData}}
    </div>