Code Sharing in the Open Science Era

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.
• 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.