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

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.

Manifestações clínicas e sorológicas conflitantes de sófilis em coinfecção pelo HIV / Clinical manifestation of syphilis and serological conflict in coinfection with HIV

A sorologia não treponêmica possui grande valor no diagnóstico e acompanhamento terapêutico da sífilis, porém pacientes coinfectados com o vírus da imunodeficiência humana podem desenvolver respostas que suscitem dúvidas quanto à sua interpretação em relação aos resultados, podendo ser falso-negativas ou falso-positivas. Assim, os clínicos devem estar atentos a manifestações dermatológicas indicativas de sífilis, dando continuidade à conduta diagnóstica, de forma a não retardar o tratamento, evitando maiores danos ao paciente. Este relato avalia a conduta adotada frente a um paciente com clínica sugestiva de sífilis secundária com VDRL inicialmente negativo e HIV-positivo, desenvolvendo, após introdução da penicilina, títulos crescentes de VDRL.

The nontreponemal serology have great value in the diagnosis of secondary syphilis, but the patients coinfected with human immunodeficiency virus may develop abnormal responses before antigenic stimulation and therefore produce false-negative serologic responses or some false-positive infections,including syphilis. Thus, clinicians should be alert to skin lesions suggestive of syphilis and proceed performing diagnostic tests, and not delay treatment to avoid further damage to the patient. This report assesses the conduct adopted front of the patient with symptoms suggestive of secondary syphilis with VDRL initially negative and HIV positive, developing, after the introduction of penicillin, increasing titers of VDRL.