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

Temporal elements in career selection decisions:An archival study investigating career decisions in medicine

Time is a ubiquitous but often omitted variable in career selection decisions. This study investigates the impact of temporal elements on career selection decisions, thus advancing our understanding of both career decision making and the impact of timing on decision making. We investigate the influence of timing and duration of experience with career options on career selection decisions in an archival study using medical residents’ rotation schedules. We also investigate factors that mitigate the influence of timing on career selection decisions by examining the interaction of timing with the duration of experience and the diversity of options that an individual experiences. Conditional logit results indicate that decisions often based on career and individual attributes are significantly influenced by the timing and duration of options even when controlling for option attributes. Additionally, significant interactions between timing and diversity of experience and timing and duration of experience revealed boundary conditions for timing. Individuals were more likely to select later-appearing career options when they appeared for a greater duration or when they experienced a greater diversity of options in their schedule. Results illustrate that schedules over which individuals have no control can influence consequential decisions. Keywords: career selection decisions; timing; decision making; primacy; information sequencin