pyCOFBuilder: A Python Package for Automated Creation of Covalent Organic Framework Models Based on the Reticular Approach

• Published in: Journal of chemical information and modeling Vol. 64; no. 8; pp. 3278 - 3289
• Main Authors: Oliveira, Felipe L., Esteves, Pierre M.
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 22.04.2024
• Subjects: Automation; Chemical properties; Computational Chemistry; Metal-Organic Frameworks - chemistry; Models, Molecular; Software; Topology
• ISSN: 1549-9596; 1549-960X
• DOI: 10.1021/acs.jcim.3c01918

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, making them an ideal choice for a wide range of applications. However, exploring COFs experimentally can be arduous and time-consuming due to their immense number of potential structures. As a result, computational high-throughput studies have become an attractive option. Nevertheless, generating COF structures can also be a challenging and time-consuming 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.