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The C++ Programming Language In Cheminformatics And Computational Chemistry.

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The C++ Programming Language In Cheminformatics And Computational Chemistry.

Related Experiment Video

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

The C++ programming language in cheminformatics and computational chemistry.

Dmitrii Rassokhin¹

¹Janssen Research & Development, LLC, 1400 McKean Road, Spring House, PA, 19477, USA. rassokhin@gmail.com.

Journal of Cheminformatics

|January 12, 2021

View abstract on PubMed

Summary

This summary is machine-generated.

This paper explores C++ features for scientific software development, highlighting its history and programming models. It emphasizes C++

Keywords:

C C++Cheminformatics Computational chemistry Programming languages Scientific computing

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Area of Science:

Computer Science
Scientific Computing

Background:

Overview of the C++ programming language and its evolution from C.
Importance of C++ in modern scientific software development.

Purpose of the Study:

To describe salient features of C++ impacting scientific software.
To detail programming models within C++ with code examples.
To examine C++ interoperability with other scientific languages.

Main Methods:

Historical review of C and C++.
Detailed description of C++ programming paradigms.
Illustrative code examples for C++ features.
Analysis of C++ interoperability with common scientific languages.

Main Results:

C++ offers powerful features for scientific software development.
Specific programming models in C++ are well-suited for complex computations.
Effective interoperability is demonstrated with languages used in cheminformatics, machine learning, and data processing.

Conclusions:

C++ is a significant language for scientific computing due to its features and ecosystem.
Its interoperability enhances its utility in diverse scientific domains.