ketcher-react

Web-based molecule sketcher

Usage no npm install needed!

<script type="module">
  import ketcherReact from 'https://cdn.skypack.dev/ketcher-react';
</script>

README

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

  • ⚡️ Fast 2D structure representation that satisfies common chemical drawing standards
  • :diamond_shape_with_a_dot_inside: 3D structure visualization
  • :memo: Template library (including custom and user's templates)
  • 🔩 Add atom and bond basic properties and query features, add aliases and Generic groups
  • :cyclone: Stereochemistry support during editing, loading, and saving chemical structures
  • :loop: Storing history of actions, with the ability to rollback to previous state
  • :floppy_disk: 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
  • :microscope: Zoom in/out, hotkeys, cut/copy/paste
  • :crystal_ball: OCR - ability to recognize structures at pictures (image files) and reproduce them
  • :clipboard: Copy and paste between different chemical editors
  • 🛠️ Settings support (Rendering, Displaying, Debugging)
  • :camera: Use of SVG to achieve best quality in-browser chemical structure rendering

Editor builtin tools:

  • 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

Installation and usage

At this moment Ketcher library is delivered as a react component library and zip archive

npm install ketcher-standalone
import { StandaloneStructServiceProvider } from 'ketcher-standalone'

const structServiceProvider = new StandaloneStructServiceProvider()

const MyComponent = () => {
  return (
    <Editor
      staticResourcesUrl={process.env.PUBLIC_URL}
      structServiceProvider={structServiceProvider}
    />
  )

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.

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.

Contribution

See Contributing Guide.

License

Apache 2.0

Please read LICENSE and NOTICE for details.

Copyright (c) 2021 EPAM Systems, Inc.