Although being able to determine whether a host molecule can enclose a guest molecule and form a caging complex could benefit numerous chemical and medical applications, the experimental discovery of molecular caging complexes has not yet been achieved at scale. Here, we propose MoleQCage, a simple tool for the high-throughput screening of host and guest candidates based on an efficient robotics-inspired geometric algorithm for molecular caging prediction, providing theoretical guarantees and robustness assessment. MoleQCage is distributed as Linux-based software with a graphical user interface and is available online at https://hub.docker.com/r/dantrigne/moleqcage in the form of a Docker container. Documentation and examples are available as Supporting Information and online at https://hub.docker.com/r/dantrigne/moleqcage.

中文翻译：

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MoleQCage：用于分子笼预测的几何高通量筛选。


尽管能够确定宿主分子是否可以包围客体分子并形成笼络复合物可能使许多化学和医学应用受益，但分子笼络复合物的实验发现尚未大规模实现。在这里，我们提出了 MoleQCage，这是一种基于高效的受机器人启发的分子笼预测几何算法，用于高通量筛选宿主和客体候选者的简单工具，提供理论保证和稳健性评估。MoleQCage 作为基于 Linux 的软件分发，具有图形用户界面，并以 Docker 容器的形式在 https://hub.docker.com/r/dantrigne/moleqcage 在线提供。文档和示例作为支持信息提供，也可在 https://hub.docker.com/r/dantrigne/moleqcage 上在线获取。