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Code Sharing in the Open Science Era.

W Patrick Walters1

  • 1Relay Therapeutics, Inc., 215 First St., Cambridge, Massachusetts 02142, United States.

Journal of Chemical Information and Modeling
|September 16, 2020
PubMed
Summary
This summary is machine-generated.

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Journals publishing computational chemistry and cheminformatics papers should mandate code release for better reproducibility. This ensures transparency and facilitates verification of computational methods in scientific research.

Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Scientific Computing

Background:

  • Many high-profile journals mandate code release for computational papers.
  • Journals in Computational Chemistry and Cheminformatics largely lack such policies.
  • Reproducibility is a growing concern in computational sciences.

Purpose of the Study:

  • To review the current state of reproducibility in computational chemistry and cheminformatics.
  • To advocate for mandatory code sharing in publications within these fields.
  • To highlight the importance of code availability for scientific integrity.

Main Methods:

  • Literature review of journal policies on code sharing.
  • Analysis of the current landscape of reproducibility in computational chemistry and cheminformatics.

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  • Argumentative review presenting a case for mandatory code inclusion.

    • Main Results:

    • A significant gap exists in journal policies regarding code sharing for computational chemistry and cheminformatics.
    • The majority of relevant journals have not yet established guidelines for code release.
    • The current lack of standardized policies hinders scientific reproducibility.

    Conclusions:

    • Adoption of mandatory code release policies is crucial for advancing reproducibility in computational chemistry and cheminformatics.
    • Implementing these guidelines will enhance the transparency and reliability of published computational research.
    • This change is essential for the progress and integrity of the scientific community.