lwreg: A Lightweight System for Chemical Registration and Data Storage,Journal of Chemical Information and Modeling

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lwreg: A Lightweight System for Chemical Registration and Data Storage
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2024-08-08 , DOI: 10.1021/acs.jcim.4c01133
Gregory A Landrum ₁ , Jessica Braun ₁ , Paul Katzberger ₁ , Marc T Lehner ₁ , Sereina Riniker ₁

Affiliation

Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular structures (topologies) and three-dimensional conformers. lwreg is open source, with a simple Python API, and is designed to be easily integrated into computational workflows. In addition to lwreg itself, we also introduce a straightforward schema for storing experimental data and metadata in the registration database. This direct connection between compound structural information and data generated using those structures creates a powerful tool for data analysis and experimental reproducibility. The software is available at and installable directly from https://github.com/rinikerlab/lightweight-registration.

中文翻译：

lwreg：用于化学品注册和数据存储的轻量级系统

在这里，我们推出了 lwreg，一种轻量级但灵活的化学注册系统，支持捕获二维分子结构（拓扑）和三维构象异构体。 lwreg 是开源的，具有简单的 Python API，旨在轻松集成到计算工作流程中。除了 lwreg 本身之外，我们还引入了一个简单的模式，用于在注册数据库中存储实验数据和元数据。化合物结构信息和使用这些结构生成的数据之间的这种直接联系为数据分析和实验再现性创建了强大的工具。该软件可从 https://github.com/rinikerlab/lightweight-registration 获取并直接安装。

更新日期：2024-08-08

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