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README.md

Ketcher

npm version Downloads License

Copyright (c) 2020 EPAM Systems, Inc.

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
  • 3D structure visualization
  • Draw and edit structures using major tools: Atom Tool, Bond Tool, and Template Tool
  • Template library (including custom and user's templates)
  • Add atom and bond basic properties and query features, add aliases and Generic groups
  • Select, modify, and erase connected and unconnected atoms and bonds using Selection Tool, or using Shift key
  • Simple Structure Clean up Tool (checks bonds length, angles and spatial arrangement of atoms) and Advanced Structure Clean up Tool (+ stereochemistry checking and structure layout)
  • Aromatize/De-aromatize Tool
  • Calculate CIP Descriptors Tool
  • Structure Check Tool
  • MW and Structure Parameters Calculate Tool
  • 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
  • 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
  • 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
  • Languages: JavaScript with third-party libraries

Installation and usage

At this moment Ketcher library is available as an react component library and zip archive:

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.

3D Viewer

Ketcher uses Miew for viewing and editing data in 3D. You can find the latest version of viewer here. The last checked version - 0.9.0.

Contributing

For more details please read DEVNOTES.

License

Please read LICENSE and NOTICE for details.

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