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Covalent Organic Frameworks (COFs) have gained significant popularity inrecent years due to their unique ability to provide a high surface area andcustomizable pore geometry and chemistry. These traits make COFs a highlypromising choice for a range of applications. However, with their vastpotential structures, exploring COFs experimentally can be challenging andtime-consuming, yet it remains an attractive avenue for computationalhigh-throughput studies. However, generating COF structures can be atime-consuming and challenging task. To address this challenge, here weintroduce the pyCOFBuilder, an open-source Python package designed tofacilitate the generation of COF structures for computational studies. ThepyCOFBuilder software provides an easy-to-use set of functionalities togenerate COF structures following the reticular approach. In this paper, wedescribe the implementation, main features, and capabilities of thepyCOFBuilder demonstrating its utility for generating COF structures withvarying topologies and chemical properties. pyCOFBuilder is freely available onGitHub at https://github.com/lipelopesoliveira/pyCOFBuilder.

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