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Due by December 13, 2025
Closed Dec 15, 2025

Transforms dreid-forge from a foundational library into a robust, compositional command-line utility. This version introduces a unified CLI that makes the automated DREIDING parameterization engine accessible directly from the terminal. It provides seamless I/O for diverse chemical formats (PDB, SDF, MOL2) and fully supports Unix-style piping, enabling effortless integration into complex molecular dynamics workflows. The CLI exposes granular controls for atom typing, QEq charge equilibration, and potential function generation, bridging the gap between static molecular structures and dynamic simulation inputs.

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