ketcher

Ketcher npm version Downloads License

Ketcher is an open-source web-based chemical structure editor incorporating high performance, good portability, light weight, and ability to easily integrate into a custom web-application. Ketcher is designed for chemists, laboratory scientists and technicians who draw structures and reactions.

Key Features

Editor builtin tools:

Installation and usage

At this moment Ketcher can be embedded into your application in two ways:

FAQ

How to use react component library

Look at the following link for details.

Configure indigo service

You can find the instruction for service installation here.

Packages

Project Status Description
ketcher-core npm version Core functionality: domain, shared services, functions and interface declarations
ketcher-standalone npm version Contains only the functionality necessary to start Ketcher in standalone mode
ketcher-react npm version Package contains only the functionality necessary to define components.
ketcher-macromolecules npm version Package contains the macromolecules editor functionality and UI components

3D Viewer

Ketcher uses Miew-React for viewing and editing data in 3D.

You can find the latest version of Miew-React here. The last checked version - 1.0.0.

Macromolecules mode

Starting with version 3.0, Ketcher supports a new control in the top toolbar that allows switching to macromolecules editing mode. If you prefer having only small molecules editing mode available, you can remove the mode switcher from the toolbar by passing disableMacromoleculesEditor property to the Editor component.

import { Editor } from 'ketcher-react';

const App = () => {
  return (
    <Editor
      {/* ...rest of the properties */}
      disableMacromoleculesEditor
    />
  );
};

Please refer to the example/src/App.tsx file for a complete example of how to integrate Ketcher editor into your application.

Ketcher API

Ketcher can return drawn structures using the following methods:

getSmiles(isExtended = false): Promise<string> – returns string representation of drawn structure in SMILES format. Parameters: isExtended: boolean. By default, false. Indicates, whether extended SMILES format needs to be used.

getMolfile(molfileFormat): Promise<string> – returns string representation of drawn structure in MOL-format. Parameters: molfileFormat: 'v2000' | 'v3000'. Optional, by default, ‘auto’. Indicates, in which format result will be returned. If no desired format is provided, then it is chosen automatically, depending on drawn structure.

getRxn(molfileFormat): Promise<string> – returns string representation of drawn structure in RXN-format. Parameters: molfileFormat: 'v2000' | 'v3000'. Optional, by default, ‘v2000’. Indicates, in which format result will be returned.

getKet(): Promise<string> – returns string representation of drawn structure in internal Ket-format.

getSmarts(): Promise<string> – returns string representation of drawn structure in Smarts-format.

getCml(): Promise<string> – returns string representation of drawn structure in Cml-format.

getSdf(molfileFormat): Promise<string> – returns string representation of drawn structure in Sdf-format. Parameters: molfileFormat: 'v2000' | 'v3000'. Optional, by default, ‘v2000’. Indicates, in which format result will be returned.

getCDXml(): Promise<string> – returns string representation of drawn structure in CDXml-format.

getCDX(): Promise<string> – returns string representation of drawn structure in CDX-format.

getInchi(withAuxInfo = false): Promise<string> – returns string representation of drawn structure in Inchi-format. Parameters: withAuxInfo: boolean. Optional, by default, false.

getInchiKey(): Promise<string> – returns string representation of drawn structure in InChiKey-format.

containsReaction(): boolean – returns true, in case drawn structure contains reaction; false otherwise.

isQueryStructureSelected(): boolean – returns true, in case selected structure has query.

setMolecule(structure: string, options?: Object): Promise<void> – draws passed structure on the canvas. Before drawing passed structure, current structure will be removed. The editor viewport will automatically adjust to fit all structures after insertion.

Parameters:

addFragment(structure: string, options?: Object): Promise<void> – adds the given structure to the canvas without altering the current structure. The editor viewport will automatically adjust to fit all structures after insertion.

Parameters:

layout(): Promise<void> – performs layout algorithm for drawn structure.

recognize(image: Blob, version?: string): Promise<Struct> – recognizes a structure from image. Parameters: image: Blob – image to recognize. Returns Struct – object, which represents recognized structure.

generateImage(data: string, options: {
    outputFormat: 'png' | 'svg';
    backgroundColor: string;
    bondThickness: number;
}): Promise<Blob>

Generates image from passed structure. Parameters: data – string representation of structure in any supported format. options – object with the following properties: * outputFormat – can be ‘png’ or ‘svg’ * backgroundColor – image background color * bondThickness – thickness of bonds in output structure

updateMonomersLibrary(monomersData: string | JSON): void – given the monomers data, perform upsert operation for the built-in monomers library in the macromolecules editor. Might be invoked only when macromolecules editor is turned on. Update (replace) operation is performed for the particular monomer if its alias and class are matching with the existing one. Otherwise, insert operation is performed. Parameters: monomersData: string | JSON – monomers description in KET format being formatted as either JSON notation or this JSON being stringified to be more concise.

Settings

You can add extra configuration in editor.setSettings

Allowed parameters:

Contribution

See Contributing Guide.

License

Apache 2.0

Please read LICENSE and NOTICE for details.

Copyright (c) 2021 EPAM Systems, Inc.

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