EPAM Ketcher projects

Copyright (c) 2018 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

Build instructions

Please read DEVNOTES.md for details.

Run instructions

• Launch Indigo Service with docker run --restart=always -d -p 8002:8002 -e "INDIGO_UWSGI_RUN_PARAMETERS=--plugin python3 --py-autoreload=1" -e "PYTHONPATH=/srv/indigo-python" -e "PYTHONDONTWRITEBYTECODE=1" --name=indigo_service epmlsop/indigo_service:latest /bin/sh -c "supervisord -n"
• npm run start
• Open browser on http://localhost:9966/?api_path=https://lifescience.opensource.epam.com/v2/ (check actual port in the terminal)

License

Please read LICENSE and NOTICE for details.