UC Davis Genome Center, Metabolomics, 451 Health Sci Drive, Davis, California, 95616, USA.
J Cheminform. 2009 Nov 16;1:18. doi: 10.1186/1758-2946-1-18.
Modern chemistry laboratories operate with a wide range of software applications under different operating systems, such as Windows, LINUX or Mac OS X. Instead of installing software on different computers it is possible to install those applications on a single computer using Virtual Machine software. Software platform virtualization allows a single guest operating system to execute multiple other operating systems on the same computer. We apply and discuss the use of virtual machines in chemistry research and teaching laboratories.
Virtual machines are commonly used for cheminformatics software development and testing. Benchmarking multiple chemistry software packages we have confirmed that the computational speed penalty for using virtual machines is low and around 5% to 10%. Software virtualization in a teaching environment allows faster deployment and easy use of commercial and open source software in hands-on computer teaching labs.
Software virtualization in chemistry, mass spectrometry and cheminformatics is needed for software testing and development of software for different operating systems. In order to obtain maximum performance the virtualization software should be multi-core enabled and allow the use of multiprocessor configurations in the virtual machine environment. Server consolidation, by running multiple tasks and operating systems on a single physical machine, can lead to lower maintenance and hardware costs especially in small research labs. The use of virtual machines can prevent software virus infections and security breaches when used as a sandbox system for internet access and software testing. Complex software setups can be created with virtual machines and are easily deployed later to multiple computers for hands-on teaching classes. We discuss the popularity of bioinformatics compared to cheminformatics as well as the missing cheminformatics education at universities worldwide.
现代化学实验室在不同的操作系统下运行着各种软件应用程序，如 Windows、LINUX 或 Mac OS X。与其在不同的计算机上安装软件，不如使用虚拟机软件在一台计算机上安装这些应用程序。软件平台虚拟化允许单个客户操作系统在同一台计算机上执行多个其他操作系统。我们应用并讨论了虚拟机在化学研究和教学实验室中的使用。
虚拟机通常用于化学信息学软件开发和测试。我们对多个化学软件包进行了基准测试，证实使用虚拟机的计算速度损失很低，约为 5%至 10%。在教学环境中进行软件虚拟化，可以在实际操作的计算机教学实验室中更快地部署和轻松使用商业和开源软件。
化学、质谱和化学信息学中的软件虚拟化对于不同操作系统的软件测试和开发是必要的。为了获得最佳性能，虚拟化软件应该支持多核，并允许在虚拟机环境中使用多处理器配置。通过在单个物理机器上运行多个任务和操作系统，可以实现服务器整合，从而降低小型研究实验室的维护和硬件成本。虚拟机的使用可以防止软件病毒感染和安全漏洞，当用作互联网访问和软件测试的沙盒系统时。可以使用虚拟机创建复杂的软件设置，并轻松地将其部署到多台计算机上进行实际教学课程。我们讨论了与化学信息学相比生物信息学的普及程度，以及全球大学化学信息学教育的缺失。
