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.

• ⚡️ Fast 2D structure representation that satisfies common chemical drawing standards
• 💠 3D structure visualization
• 📝 Template library (including custom and user's templates)
• 🔩 Add atom and bond basic properties and query features, add aliases and Generic groups
• 🌀 Stereochemistry support during editing, loading, and saving chemical structures
• ➿ Storing history of actions, with the ability to rollback to previous state
• 💾 Ability to load and save structures and reactions in MDL Molfile or RXN file format, InChI String, ChemAxon Extended SMILES, ChemAxon Extended CML file formats
• 🔬 Zoom in/out, hotkeys, cut/copy/paste
• 🔮 OCR - ability to recognize structures at pictures (image files) and reproduce them
• 📋 Copy and paste between different chemical editors
• 🛠️ Settings support (Rendering, Displaying, Debugging)
• 📷 Use of SVG to achieve best quality in-browser chemical structure rendering

• Atom Tool, Bond Tool, and Template Tool to draw and edit structures
• Aromatize/De-aromatize Tool
• Calculate CIP Descriptors Tool
• Structure Check Tool
• MW and Structure Parameters Calculate Tool
• Select, modify, and erase connected and unconnected atoms and bonds using Selection Tool, or using Shift key
• Advanced Structure Clean up Tool (+ stereochemistry checking and structure layout)
• Simple Structure Clean up Tool (checks bonds length, angles and spatial arrangement of atoms)
• Easy to use R-Group and S-Group tools (Generic, Multiple group, SRU polymer, peratom, Data S-Group)
• Reaction Tool (reaction generating, manual and automatic atom-to-atom mapping)
• Flip/Rotate Tool

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

• as a react component library
• as ready-to-run application (to find desired version please look at Assets block of releases). The application can be injected as IFrame or a separate page.

Look at the following link for details.

You can find the instruction for service installation here.

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

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.

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): Promise<void> – draws passed structure on the canvas. Before drawing passed structure, current structure is removed.
Parameters: structure: string. Structure is a string in any supported format.

addFragment(structure: string): Promise<void> – adds passed structure on the canvas. Current structure is not changed.
Parameters: structure: string. Structure is a string in any supported format.

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

You can add extra configuration in editor.setSetting

Allowed parameters:

• disableQueryElements: Disable the elements from the Extended Table

ketcher.setSettings({ "disableQueryElements": ["Pol", "CYH", "CXH"] })

• general.dearomatize-on-load: Dearomatize the molecule when ketcher application starts

ketcher.setSettings({ "general.dearomatize-on-load": true })

• ignoreChiralFlag: Ignore the chiral flag from .mol files

ketcher.setSettings({ "ignoreChiralFlag": true })

See Contributing Guide.

Apache 2.0

Please read LICENSE and NOTICE for details.

Copyright (c) 2021 EPAM Systems, Inc.