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Programming Languages for Chemical Information

Programming Languages for Chemical Information

The Journal of Cheminformatics has, unsurprisingly, a strong focus on cheminformatics. Yet, there has been relatively little attention paid to how such cheminformatics solutions are implemented. Cheminformatics methods and analyses employ software written in different programming languages, with each one offering features that make it more or less suitable for a given task.  While there is much research on programming languages, we believe it would be useful for practitioners to report on how their preferred language  has benefited them in practice. This thematic series comprises a set of invited papers, each one describing the use of a single language for the development of cheminformatics software that implement algorithms and analyses and aims to cover a variety of language paradigms. The issue will be rolling, such that as papers on new languages are submitted they will be automatically added to this issue.

Edited by Rajarshi Guha

  1. OCaml is a functional programming language with strong static types, Hindley–Milner type inference and garbage collection. In this article, we share our experience in prototyping chemoinformatics and structura...

    Authors: Francois Berenger, Kam Y. J. Zhang and Yoshihiro Yamanishi
    Citation: Journal of Cheminformatics 2019 11:10
  2. Although programming in a type-safe and referentially transparent style offers several advantages over working with mutable data structures and side effects, this style of programming has not seen much use in ...

    Authors: Stefan Höck and Rainer Riedl
    Citation: Journal of Cheminformatics 2012 4:38