Scikit-fingerprints：用 Python 简单高效地计算分子指纹

IF 2.4 4区计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING

SoftwareX Pub Date : 2024-10-30 DOI:10.1016/j.softx.2024.101944

Jakub Adamczyk, Piotr Ludynia

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引用次数: 0

摘要

在这项工作中，我们介绍了 scikit-fingerprints，这是一个用于计算化学信息学中应用的分子指纹的 Python 软件包。我们的库提供了行业标准的 scikit-learn 界面，允许直观使用并轻松与机器学习管道集成。它还经过了高度优化，具有并行计算的特点，能够高效处理大型分子数据集。目前，scikit-fingerprints 是开源 Python 生态系统中功能最丰富的库，可提供 30 多种分子指纹。我们的库简化了基于分子指纹的化学信息学任务，包括分子性质预测和虚拟筛选。它还具有灵活、高效和完全开源的特点。

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Scikit-fingerprints: Easy and efficient computation of molecular fingerprints in Python

In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy integration with machine learning pipelines. It is also highly optimized, featuring parallel computation that enables efficient processing of large molecular datasets. Currently, scikit-fingerprints stands as the most feature-rich library in the open source Python ecosystem, offering over 30 molecular fingerprints. Our library simplifies chemoinformatics tasks based on molecular fingerprints, including molecular property prediction and virtual screening. It is also flexible, highly efficient, and fully open source.

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来源期刊

SoftwareX COMPUTER SCIENCE, SOFTWARE ENGINEERING-

CiteScore

5.50

自引率

2.90%

发文量

184

审稿时长

9 weeks

期刊介绍： SoftwareX aims to acknowledge the impact of software on today''s research practice, and on new scientific discoveries in almost all research domains. SoftwareX also aims to stress the importance of the software developers who are, in part, responsible for this impact. To this end, SoftwareX aims to support publication of research software in such a way that: The software is given a stamp of scientific relevance, and provided with a peer-reviewed recognition of scientific impact; The software developers are given the credits they deserve; The software is citable, allowing traditional metrics of scientific excellence to apply; The academic career paths of software developers are supported rather than hindered; The software is publicly available for inspection, validation, and re-use. Above all, SoftwareX aims to inform researchers about software applications, tools and libraries with a (proven) potential to impact the process of scientific discovery in various domains. The journal is multidisciplinary and accepts submissions from within and across subject domains such as those represented within the broad thematic areas below: Mathematical and Physical Sciences; Environmental Sciences; Medical and Biological Sciences; Humanities, Arts and Social Sciences. Originating from these broad thematic areas, the journal also welcomes submissions of software that works in cross cutting thematic areas, such as citizen science, cybersecurity, digital economy, energy, global resource stewardship, health and wellbeing, etcetera. SoftwareX specifically aims to accept submissions representing domain-independent software that may impact more than one research domain.