背景:金属离子在调节各种生物系统中起着至关重要的作用,在实验过程中,必须控制溶液中游离金属离子的浓度。存在几种软件应用程序,用于在螯合剂存在的情况下估算游离金属的浓度。MaxChelator是该领域中易于访问的选择。这项工作旨在开发具有任意精度计算的Python版本的软件,广泛的新功能,和一个用户友好的界面来计算自由金属离子。
结果:我们介绍了开源的PyChelatorWeb应用程序和基于Python的GoogleColaboratory笔记本,PyChelatorColab。主要功能旨在改善金属螯合剂计算的用户体验,包括较小单位的输入,在稳定常数之间进行选择,输入用户定义的常量,方便下载Excel格式的所有结果。这些功能是通过使用GoogleColab在Python语言中实现的,促进将计算器合并到其他基于Python的管道中,并邀请使用Python的科学家社区为进一步的增强做出贡献。通过使用内置的Decimal模块,采用了任意精度算法,以获得最准确的结果并避免舍入误差。与从PyChelatorweb应用程序获得的结果相比,没有观察到显著差异。然而,不同稳定常数来源的比较显示出它们之间的实质性差异。
结论:PyChelator是一种用户友好的金属和螯合剂计算器,为进一步开发提供了平台。它作为交互式Web应用程序提供,免费使用在https://amrutelab。github.io/PyChelator,并在https://colab上作为基于Python的GoogleColaboratory笔记本。
方法:google.com/github/AmruteLab/PyChelator/blob/main/PyChelator_Colab。ipynb.
BACKGROUND: Metal ions play vital roles in regulating various biological systems, making it essential to control the concentration of free metal ions in solutions during experimental procedures. Several software applications exist for estimating the concentration of free metals in the presence of chelators, with MaxChelator being the easily accessible choice in this domain. This work aimed at developing a Python version of the software with arbitrary precision calculations, extensive new features, and a user-friendly interface to calculate the free metal ions.
RESULTS: We introduce the open-source PyChelator web application and the Python-based Google Colaboratory notebook, PyChelator Colab. Key features aim to improve the user experience of metal
chelator calculations including input in smaller units, selection among stability constants, input of user-defined constants, and convenient download of all results in Excel format. These features were implemented in Python language by employing Google Colab, facilitating the incorporation of the calculator into other Python-based pipelines and inviting the contributions from the community of Python-using scientists for further enhancements. Arbitrary-precision arithmetic was employed by using the built-in Decimal module to obtain the most accurate results and to avoid rounding errors. No notable differences were observed compared to the results obtained from the PyChelator web application. However, comparison of different sources of stability constants showed substantial differences among them.
CONCLUSIONS: PyChelator is a user-friendly metal and
chelator calculator that provides a platform for further development. It is provided as an interactive web application, freely available for use at https://amrutelab.github.io/PyChelator , and as a Python-based Google Colaboratory notebook at https://colab.
METHODS: google.com/github/AmruteLab/PyChelator/blob/main/PyChelator_Colab.ipynb .