Atom mapping with constraint programming

Chemical reactions are rearrangements of chemical bonds. Each atom in an educt molecule thus appears again in a specific position of one of the reaction products. This bijection between educt and product atoms is not reported by chemical reaction databases, however, so that the “Atom Mapping Problem” of finding this bijection is left as an important computational task for many practical applications in computational chemistry and systems biology. Elementary chemical reactions feature a cyclic imaginary transition state (ITS) that imposes additional restrictions on the bijection between educt and product atoms that are not taken into account by previous approaches. We demonstrate that Constraint Programming is well-suited to solving the Atom Mapping Problem in this setting. The performance of our approach is evaluated for a manually curated subset of chemical reactions from the KEGG database featuring various ITS cycle layouts and reaction mechanisms

Atlas of Jordan

L’ambition de cet atlas est d’offrir au lecteur des clés d’analyse spatiale des dynamiques sociales, économiques et politiques qui animent la Jordanie, pays exemplaire de la complexité du Moyen-Orient. Produit de sept années de coopération scientifique entre l’Ifpo, le Centre Royal Jordanien de Géographie et l’Université de Jordanie, l’atlas réunit les contributions de 48 chercheurs européens, jordaniens et internationaux. La formation des territoires jordaniens sur le temps long est éclairée par une longue partie historique, suivie de chapitres sur la démographie, l’économie, les disparités sociales, les défis urbains et les grands projets d’aménagement du territoire. La Jordanie fait figure d’exception au Moyen-Orient par la stabilité politique dont elle témoigne depuis la proclamation de son indépendance en 1946, cela malgré le défi qu’a constitué l’intégration de plusieurs vagues de réfugiés palestiniens, irakiens et tout récemment syriens. Elle a fait de cette stabilité et de la paix signée avec Israël en 1994 une rente économique qui lui permet d’être l’un des premiers pays au monde en terme d’aide au développement par habitant.This atlas aims to provide the reader with key pointers for a spatial analysis of the social, economic and political dynamics at work in Jordan, an exemplary country of the Middle East complexities. Being a product of seven years of scientific cooperation between Ifpo, the Royal Jordanian Geographic Center and the University of Jordan, it includes the contributions of 48 European, Jordanian and International researchers. A long historical part followed by sections on demography, economy, social disparities, urban challenges and major town and country planning, sheds light on the formation of Jordanian territories over time. Jordan has always been looked on as an exception in the Middle East due to the political stability that has prevailed since the country’s Independence in 1946, despite the challenge of integrating several waves of Palestinian, Iraqi and - more recently - Syrian refugees. Thanks to this stability and the peace accord signed with Israel in 1994, Jordan is one of the first countries in the world for development aid per capita.يطمح هذا الأطلس إلى تقديم مفاتيح أساسية في التحليل المكاني للآليات الاجتماعية والاقتصادية والسياسية التي تحرّك الأردن، هذا البلد الذي تشكّل بنيته نموذجًا مصغّرًا عن تركيبة الشرق الأوسط المعقّدة. و هذا العمل نتاج سبع سنين من التعاون العلمي بين" المعهد الفرنسي للشرق الأدنى" و "المركز الجغرافي الملكي الأردني". وهو يجمع مساهمات ثمانية وأربعين باحثًا من الأردن وأوروبا ودول أخرى. وقد خُصَّص قسم طويل تاريخي من العمل لتسليط الضوء على تشكّل الأراضي الأردنيّة عبر الأزمنة، تليه فصول عن التوزّع السكّاني والأقتصاد وتفاوت الطبقات الاجتماعية والتحدّيات العمرانية ومشاريع التخطيط الإقليمي. ويشكّل الأردن استثناءً في الشرق الأوسط لناحية الاستقرار الذي عرفه منذ إعلان استقلاله في ١٩٤٦، ذلك على الرغم من التحديّات التي واجهها في استقبال ودمج عدّة موجات من اللاجئين، من فلسطين ثمّ العراق، ومؤخّرًا من سوريا. وقد جاء استثمار هذا الاستقرار، إضافةً إلى اتفاقية السلام الموقّعة مع إسرائيل في ١٩٩٤، بمردود اقتصادي رفع حصّة الفرد من الإنفاق على التنمية ليصبح الأردن في طليعة الدول في هذا المجال في العالم

SARS-CoV-2 vaccination modelling for safe surgery to save lives: data from an international prospective cohort study

Background: Preoperative SARS-CoV-2 vaccination could support safer elective surgery. Vaccine numbers are limited so this study aimed to inform their prioritization by modelling. Methods: The primary outcome was the number needed to vaccinate (NNV) to prevent one COVID-19-related death in 1 year. NNVs were based on postoperative SARS-CoV-2 rates and mortality in an international cohort study (surgical patients), and community SARS-CoV-2 incidence and case fatality data (general population). NNV estimates were stratified by age (18-49, 50-69, 70 or more years) and type of surgery. Best- and worst-case scenarios were used to describe uncertainty. Results: NNVs were more favourable in surgical patients than the general population. The most favourable NNVs were in patients aged 70 years or more needing cancer surgery (351; best case 196, worst case 816) or non-cancer surgery (733; best case 407, worst case 1664). Both exceeded the NNV in the general population (1840; best case 1196, worst case 3066). NNVs for surgical patients remained favourable at a range of SARS-CoV-2 incidence rates in sensitivity analysis modelling. Globally, prioritizing preoperative vaccination of patients needing elective surgery ahead of the general population could prevent an additional 58 687 (best case 115 007, worst case 20 177) COVID-19-related deaths in 1 year. Conclusion: As global roll out of SARS-CoV-2 vaccination proceeds, patients needing elective surgery should be prioritized ahead of the general population