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cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization
Metallocages offer a diverse and underexplored region of chemical space to search for novel catalysts and substrate hosts. However, the ability to tailor such structures towards applications in binding and catalysis is a challenging task. Here, we present an open-source computational toolkit, cgbind, that facilitates the characterization and prediction of functional metallocages. It employs known structural scaffolds as starting points, and computationally efficient approaches for thedoi:10.26434/chemrxiv.12146106.v1 fatcat:5pdzsfj4avftnbhplh37e73b5i