CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures

CurlySMILES is a chemical line notation which extends SMILES with annotations for storage, retrieval and modeling of interlinked, coordinated, assembled and adsorbed molecules in supramolecular structures and nanodevices. Annotations are enclosed in curly braces and anchored to an atomic node or at the end of the molecular graph depending on the annotation type. CurlySMILES includes predefined annotations for stereogenicity, electron delocalization charges, extra-molecular interactions and connectivity, surface attachment, solutions, and crystal structures and allows extensions for domain-specific annotations. CurlySMILES provides a shorthand format to encode molecules with repetitive substructural parts or motifs such as monomer units in macromolecules and amino acids in peptide chains. CurlySMILES further accommodates special formats for non-molecular materials that are commonly denoted by composition of atoms or substructures rather than complete atom connectivity

Mortality differences by partnership status in England and Wales : the effect of living arrangements or health selection?

Sebastian Franke’s research was supported by the Economic and Social Research Council [ES/J500094/1] through the North West Doctoral Training Centre Social Statistics pathway (Ph.D. project: “Health, Mortality and Partnership Status: Protection or Selection”). The permission of the Office for National Statistics to use the Longitudinal Study is gratefully acknowledged, as is the help provided by staff of the Centre for Longitudinal Study Information and User Support (CeLSIUS). CeLSIUS is supported by the ESRC Census of Population Programme (Award Ref: ES/K000365/1).This paper investigates the relationship between partnership status and mortality in England and Wales. Using data from the Office for National Statistics Longitudinal Study (ONS LS) for the period between 2001 and 2011, we examine whether married people have lower mortality levels than unmarried individuals; whether individuals who cohabit have mortality levels similar to those of married or single persons; and how much the fact that married couples live with someone rather than alone explains their low mortality. Our analysis shows first that married individuals have lower mortality than unmarried persons. Second, men and women in pre-marital unions exhibit mortality levels similar to those of married men and women, whereas mortality levels are elevated for post-marital cohabitants. Third, controlling for household size and the presence of children reduces mortality differences between married and unmarried non-partnered individuals, but significant differences persist. The study supports both protection and selection theory. The increase in mortality differences by age group between never-married cohabitants and married couples is likely a sign of the long-term accumulation of health and wealth benefits of marriage. Similar mortality levels of cohabiting and married couples at younger ages suggest that healthier individuals are more likely to find a partner.PostprintPeer reviewe

Modellentwicklungen zur Vorhersage des Umweltverhaltens organischer Verbindungen auf der Basis computergestuetzter Struktur/Eigenschafts-Transformationen

TIB Hannover: DR 6204 / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekSIGLEDEGerman

Chemistry Central Journal Poster presentation Chemoinformatics of ionic liquids and solids

Ionic liquids and solids are salts composed of cations and anions. The chemical constitution and structure of the ions determine whether an ionic compound is liquid or solid at a given temperature. Today, room-temperature ionic liquids (RTILs) receive rapidly growing attention as sustainable reaction media, catalysts and components in electrochemical devices and advanced materials. Novel design and modeling of ionic compounds, therefore, have a need for versatile, ion-based data representation and search strategies. However, the knowledge of the relation between a chemical compound and its constituent ions is in most cases not an integral part of database design. Herein, we review open-source web services for accessing information on ionic liquids and solids and investigate relationships between physicochemical properties o

Sex differences in mortality in migrants and the Swedish-born population: is there a double survival advantage for immigrant women?

Objectives: In the present study, we examine whether the relationships between country of origin or reason for migration and mortality differ between men and women. Methods: We apply hazard regression models on high-quality Swedish register data with nationwide coverage. Results: Relative to their Swedish counterparts, migrants from Nordic and East European (EU) countries and former Yugoslavia have higher mortality. This excess mortality among migrants relative to Swedes is more pronounced in men than in women. Migrants from Western and Southern European countries; Iran, Iraq, and Turkey; Central and South America; and Asia, have lower mortality than Swedes, and the size of the mortality reduction is similar in both sexes. The predictive effects of the reason for migration for mortality are also similar in migrant men and women. Conclusions: This study provides little support for the hypothesis of a double survival advantage among immigrant women in Sweden. However, it does show that the excess mortality in migrants from Nordic and EU countries and former Yugoslavia relative to the Swedish-born population is more pronounced in men than in women