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:

NodeJS modules, stored in a folder set by Design Hub's configuration file (servicesDirectory)
REST API implementing microservices, loaded through URLs defined in Design Hub's configuration file (remoteServices)

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 dropdown plugin 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.

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
        isReference: string; //Indicates reference usage of structure in create mode
        content_id?: string; //Permanent identifier of the structure. Available only for already saved compounds
    }[];
    settings: {[key: string]: any}; // Settings object configured by the user when adding the plugin
    user: User //data object representing the calling user
    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, title: string, content_id?: string }[]} 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>