scholarly journals A Computationally-Realizable Rigorous Canonical Numbering Algorithm for Chemical Graphs with its Open-Source Implementation in Rust

Author(s):  
Qin Wan

Canonical numbering of the vertices from a graph has been a challenging open issue for decades not only in the domain of graph theory but also in the cheminformatic applications. This paper presents an efficient, fast and rigorous approach for canonical numbering and symmetry perception as the first workable solution with theoretical completeness. The methodology is composed of a set of algorithms including extendable representation of vertex, high-performance sorting and graph reduction, etc. The canonical numbering of vertices can be generated in a short time through the novel vertex representation method. Furthermore, a new concept of graph reduction decreases the amount of computation to determine constitutional symmetry of complex graphs into the range of hardware capability. An open-source version of algorithms overall is implemented in Rust thanks to the features of safety, performance and robust abstraction of this modern programming language. The results of experiments on more than 2 million molecules from ChEMBL database has been given at the end.

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Yehe Liu ◽  
Andrew M. Rollins ◽  
Richard M. Levenson ◽  
Farzad Fereidouni ◽  
Michael W. Jenkins

AbstractSmartphone microscopes can be useful tools for a broad range of imaging applications. This manuscript demonstrates the first practical implementation of Microscopy with Ultraviolet Surface Excitation (MUSE) in a compact smartphone microscope called Pocket MUSE, resulting in a remarkably effective design. Fabricated with parts from consumer electronics that are readily available at low cost, the small optical module attaches directly over the rear lens in a smartphone. It enables high-quality multichannel fluorescence microscopy with submicron resolution over a 10× equivalent field of view. In addition to the novel optical configuration, Pocket MUSE is compatible with a series of simple, portable, and user-friendly sample preparation strategies that can be directly implemented for various microscopy applications for point-of-care diagnostics, at-home health monitoring, plant biology, STEM education, environmental studies, etc.


2017 ◽  
Vol 45 (4) ◽  
pp. 319-328 ◽  
Author(s):  
Lawrence V. Stanislawski ◽  
Kornelijus Survila ◽  
Jeffrey Wendel ◽  
Yan Liu ◽  
Barbara P. Buttenfield

2021 ◽  
pp. 138902
Author(s):  
Zhangxin Chen ◽  
Binbin Yu ◽  
Jiajie Cao ◽  
Xiuli Wen ◽  
Minghui Luo ◽  
...  

2008 ◽  
Vol 16 (4) ◽  
pp. 315-327 ◽  
Author(s):  
Benjamin A. Allan ◽  
Boyana Norris ◽  
Wael R. Elwasif ◽  
Robert C. Armstrong

In high-performance scientific software development, the emphasis is often on short time to first solution. Even when the development of new components mostly reuses existing components or libraries and only small amounts of new code must be created, dealing with the component glue code and software build processes to obtain complete applications is still tedious and error-prone. Component-based software meant to reduce complexity at the application level increases complexity to the extent that the user must learn and remember the interfaces and conventions of the component model itself. To address these needs, we introduce Bocca, the first tool to enable application developers to perform rapid component prototyping while maintaining robust software-engineering practices suitable to HPC environments. Bocca provides project management and a comprehensive build environment for creating and managing applications composed of Common Component Architecture components. Of critical importance for high-performance computing (HPC) applications, Bocca is designed to operate in a language-agnostic way, simultaneously handling components written in any of the languages commonly used in scientific applications: C, C++, Fortran, Python and Java. Bocca automates the tasks related to the component glue code, freeing the user to focus on the scientific aspects of the application. Bocca embraces the philosophy pioneered by Ruby on Rails for web applications: start with something that works, and evolve it to the user's purpose.


Author(s):  
Наталія Юріївна Бондар

The article deals with the influence of the archetype of the way on the formation of the personality in the novel Paper Towns by John Green. The purpose of this article is to determine the originality of the image of an American teenager and to identify the influence of the archetype of the way on the formation of the personality, as well as to consider the archetype of the way as a real path of the character in the novel Paper Towns by John Green, taking into account the individual author’s interpretation. This object of research has been chosen because through it one can comprehend the specifics of the psychology of a teenager and define the artistic features that distinguish the author’s stylistics and worldview. The comprehensive research methodology has been used in the work: the synthesis of the comparative historical method, holistic analysis, elements of mythopoetic and hermeneutic methods. In the novel Paper Towns by John Green mythopoetic consciousness presupposes ontological ambivalent intentions in the archetype of the child / teenager (good and evil children). The metaphorical extension of the archetype of the child / teenager has been revealed in this article. All the images of teenagers are given in the development, on the way to growing up. The originality of the archetype of the way here lies in the fact that it merges with the concepts of Space and Chaos, confirming the idea of the unity of mankind. The metaphors themselves are also peculiar, associated with the archetype of the way: inanimate strings, gradually turning into living blades of grass, intertwined with roots with all that exists. During the search for Margo, Quentin grows up significantly, becomes more tolerant to their friends, and he learns to take responsibility for him. The image of Margo is the image of a rebel against any lack of freedom that it is inevitable in the “golden cage”. It is also revealed how Quentin is influenced by the new world opened during his trips, and his personal environment: for example, Radar opens his eyes to the fact that he does not need to demand too much from others. Both Margo is changed (from a “paper” girl – to a real one) and Ben and Radar are changed (false interests go into the background; everyone learns to expose himself to risks and troubles for the sake of friendship and human salvation). Ben and Radar are also shown in the development, in a short time they learn to understand each other and distinguish false values from true ones. These changes occur with all the teenagers, regardless of their skin color and nationality, and such an interpretation of the insignificance of formal differences is also a new word of the author.


2015 ◽  
Vol 44 (2) ◽  
pp. 87-93 ◽  
Author(s):  
G.H. Elgemeie ◽  
K.A. Ahmed ◽  
E.A. ahmed ◽  
M.H. helal ◽  
D.M. Masoud

Purpose – This paper aims to synthesise coumarine flourescent dyes from a cheap material in a very short time with a very high yield, and by using a clean green chemistry. Design/methodology/approach – Efficient microwave synthesis for some novel iminocoumarins starts from the reaction of p-phenyl-enediamine and ethyl cyanoacetate followed by cyclocondensation with salicylaldehyde derivatives. Findings – The synthesized iminocoumarine compounds were characterized by spectroscopic methods. Absorption and fluorescence spectra of the compounds were also recorded. All compounds were fluorescent in 1,4-dioxane solution, they all emitted blue light (440-460 nm). The printing properties were studied, and their applications on printing polyester and polyamide fabrics were studied by silk screen printing. Originality/value – The authors designed efficient microwavel synthesis for some novel iminocoumarine derivatives; The novel procedure features short-reaction time, moderate yields and simple workup; All compounds were fluorescent in 1,4-dioxane solution, and they all emitted blue light; The authors studied their application in printing polyester and polyamide fabrics.


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