pyCOFBuilder

pyCOFBuilder facilitates the generation of covalent organic framework (COF) structures using the reticular approach for computational high-throughput studies.

Key Features:

• Automated COF structure generation: Generates COF structures with varying topologies and chemical properties following the reticular approach.
• Open-source Python package: Provides functionalities for computational studies as an open-source Python implementation.

Scientific Applications:

• High-throughput computational screening: Enables computational high-throughput studies of COFs to explore their immense number of potential structures without experimental synthesis.
• Structure-property relationship exploration: Supports investigation of COFs with customizable pore geometry and chemistry for applications requiring high surface area materials.

Methodology:

pyCOFBuilder implements the reticular approach for automated generation of COF structures.