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MoleQCage: Qt-based UI framework for molecular caging screening

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MoleQCage: Qt-based UI framework for molecular caging screening

Official implementation of the molecular caging screening algorithm (A Robotics-Inspired Screening Algorithm for Molecular Caging Prediction) Currently under development.

TL;DR The software implements a 3D robotics caging algorithm for molecular structures and provides a UI tool for screening several host and guest molecules. See original paper for more details. The package is formulated as a source for the MoleQCage Docker container.

Instructions (to be detailed)

Select the input molecule files

Input

Choose the hosts and guests for screening, select precision and submit the experiments

Setup

Analyze the outcome

Analysis

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MoleQCage: Qt-based UI framework for molecular caging screening

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