Welcome to pyCOFBuilder’s documentation!

The Python-based Covalent Organic Framework builder (pyCOFBuilder) is an open-source tool to generate and manipulate COF structures based on the reticular approach. The package provides a simple, lightweight, and fast method for creating structures with different topologies, building blocks, connection chemistry. The package also provides a set of tools to manipulate the generated structures, such as adding functional groups or changing the stacking pattern (for 2D structures) and interpenetration degree (for 3D structures). The package is designed to be easily integrated with other Python-based packages for further analysis and simulation of COFs.

Here you will find tutorials and examples on how to install and use pyCOFBuilder to generate and manipulate COF structures. These are aimed for new users and people with more experience on molecular modeling.

First steps

Some very basic information. If you are not familiar with Python, COFs or molecular simulations, maybe it is best to start here, otherwise you can just skip and go to the next sections.

• Installing pyCOFBuilder

• Generating COF structures

• COFs and Building Blocks nomenclature

• Output formats supported by pyCOFBuilder

• Generating COF structures from custom Building Blocks

Available building blocks

Here you will find a list of the building blocks that are currently available in pyCOFBuilder.

• Linear ditopic cores (L2)

• Triangular tritopic cores (T3)

• Square tetratopic cores (S4)

• Tetragonal tetratopic cores (D4)

• Hexagonal hexatopic cores (H6)

• Connection Groups (Q)

• Functional Groups (R)

Tutorials

Here you will find a list of tutorials on how to use pyCOFBuilder to generate and manipulate COF structures.

• Creation of new building blocks

• Generating MOF structures with pyCOFBuilder

Code contents:

• pyCOFBuilder package
  • Submodules
  • pycofbuilder.building_block module
  • pycofbuilder.cjson module
  • pycofbuilder.framework module
  • pycofbuilder.io_tools module
  • pycofbuilder.tools module
  • Module contents

Indices and tables

• Index

• Module Index

• Search Page