The C++ programming language in cheminformatics and computational chemistry

The C++ programming language in cheminformatics and computational chemistry

Abstract This paper describes salient features of the C++ programming language and its programming ecosystem, with emphasis on how the language affects scientific software development. Brief history of C++ and its predecessor the C language is provided. Most important aspects of the language that de...

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Bibliographic Details
Main Author: Dmitrii Rassokhin
Format: Article
Language:English
Published: BMC 2020-02-01
Series:Journal of Cheminformatics
Subjects:
Programming languages
C
C++
Scientific computing
Computational chemistry
Cheminformatics
Online Access:https://doi.org/10.1186/s13321-020-0415-y
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spelling doaj-92a73be33e574f6f864be351a792fa8d2021-02-07T12:45:40ZengBMCJournal of Cheminformatics1758-29462020-02-0112111610.1186/s13321-020-0415-yThe C++ programming language in cheminformatics and computational chemistryDmitrii Rassokhin0Janssen Research & Development, LLCAbstract This paper describes salient features of the C++ programming language and its programming ecosystem, with emphasis on how the language affects scientific software development. Brief history of C++ and its predecessor the C language is provided. Most important aspects of the language that define models of programming are described in greater detail and illustrated with code examples. Special attention is paid to the interoperability between C++ and other high-level languages commonly used in cheminformatics, machine learning, data processing and statistical computing.https://doi.org/10.1186/s13321-020-0415-yProgramming languagesCC++Scientific computingComputational chemistryCheminformatics
collection DOAJ
language English
format Article
sources DOAJ
author Dmitrii Rassokhin
spellingShingle Dmitrii Rassokhin
The C++ programming language in cheminformatics and computational chemistry
Journal of Cheminformatics
Programming languages
C
C++
Scientific computing
Computational chemistry
Cheminformatics
author_facet Dmitrii Rassokhin
author_sort Dmitrii Rassokhin
title The C++ programming language in cheminformatics and computational chemistry
title_short The C++ programming language in cheminformatics and computational chemistry
title_full The C++ programming language in cheminformatics and computational chemistry
title_fullStr The C++ programming language in cheminformatics and computational chemistry
title_full_unstemmed The C++ programming language in cheminformatics and computational chemistry
title_sort c++ programming language in cheminformatics and computational chemistry
publisher BMC
series Journal of Cheminformatics
issn 1758-2946
publishDate 2020-02-01
description Abstract This paper describes salient features of the C++ programming language and its programming ecosystem, with emphasis on how the language affects scientific software development. Brief history of C++ and its predecessor the C language is provided. Most important aspects of the language that define models of programming are described in greater detail and illustrated with code examples. Special attention is paid to the interoperability between C++ and other high-level languages commonly used in cheminformatics, machine learning, data processing and statistical computing.
topic Programming languages
C
C++
Scientific computing
Computational chemistry
Cheminformatics
url https://doi.org/10.1186/s13321-020-0415-y
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