Python Across Platforms
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Chemists bitten by Python scripts: How different OSes produced different results during test number-crunching
Chemistry boffins at the University of Hawaii have found, rather disturbingly, that different computer operating systems running a particular set of Python scripts used for their research can produce different results when running the same code.
In a research paper published last week in the academic journal Organic Letters, chemists Jayanti Bhandari Neupane, Ram Neupane, Yuheng Luo, Wesley Yoshida, Rui Sun, and Philip Williams describe their efforts to verify an experiment involving cyanobacteria, better known as blue-green algae.
Williams, associate chair and professor in the department of chemistry at the University of Hawaii at Manoa, said in a phone interview with The Register on Monday this week that his group was looking at secondary metabolites, like penicillin, that can be used to treat cancer or Alzheimer's.
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Chemists discover cross-platform Python scripts not so cross-platform
In a paper published October 8, researchers at the University of Hawaii found that a programming error in a set of Python scripts commonly used for computational analysis of chemistry data returned varying results based on which operating system they were run on—throwing doubt on the results of more than 150 published chemistry studies. While trying to analyze results from an experiment involving cyanobacteria, the researchers—Jayanti Bhandari Neupane, Ram Neupane, Yuheng Luo, Wesley Yoshida, Rui Sun, and Philip Williams—discovered significant variations in results run against the same nuclear magnetic resonance spectroscopy (NMR) data.
The scripts, called the "Willoughby-Hoye" scripts after their authors—Patrick Willoughby and Thomas Hoye of the University of Minnesota—were found to return correct results on macOS Mavericks and Windows 10. But on macOS Mojave and Ubuntu, the results were off by nearly a full percent.
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Programming error in a particular set of Python scripts...
Programming error in a particular set of Python scripts may have affected hundreds of studies