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NoeDemange/MolecularCagesGeneration

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MolecularCagesGeneration

This repository hosts the MolecularCagesGeneration project, which gathers algorithms and utilities for building and analyzing molecular cages.

Repository Layout

  • InterconnectionTreesEnumeration/ – contains the Gen_ICT algorithm and utilities used to analyze its behavior and performance.
  • PathsGeneration/ – implements the path generation workflow that connects binding patterns and includes demos plus benchmarking scripts.

Each folder includes its own README with more detailed, folder-specific guidance.

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Computational Generation of Substrate-Specific Molecular Cages

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