Replaces manual coordinate generation for complex supramolecular architectures and cages. Uses a modular building-block approach to automate the design and database creation of novel molecules.
Tech Stack
PythonChemistry & Materials
Why stk?
• Highly modular architecture
• Automated isomer generation
• Extensive database support
Limitations
• Steep learning curve
• Heavy RDKit dependency
• Complex installation process
3/3/2026
Last Update
51
Forks
67
Issues
MIT
License
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