pyCOFBuilder: A python package for automated creation of Covalent Organic Framework models based on the reticular approach

TL;DR

pyCOFBuilder is an open-source Python tool that automates the creation of Covalent Organic Framework models, enabling high-throughput computational studies by simplifying structure generation based on the reticular approach.

Contribution

It introduces a user-friendly, open-source Python package for automated COF structure generation, facilitating computational research and exploration of diverse topologies and chemistries.

Findings

Efficient generation of COF structures with various topologies.

Facilitates high-throughput computational screening.

Open-source and freely available on GitHub.

Abstract

Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice for a range of applications. However, with their vast potential structures, exploring COFs experimentally can be challenging and time-consuming, yet it remains an attractive avenue for computational high-throughput studies. However, generating COF structures can be a time-consuming and challenging task. To address this challenge, here we introduce the pyCOFBuilder, an open-source Python package designed to facilitate the generation of COF structures for computational studies. The pyCOFBuilder software provides an easy-to-use set of functionalities to generate COF structures following the reticular approach. In this paper, we describe the implementation, main features, and capabilities of the pyCOFBuilder demonstrating its utility for generating COF structures with varying topologies and chemical properties. pyCOFBuilder is freely available on GitHub at https://github.com/lipelopesoliveira/pyCOFBuilder.