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1. qctddft qctddft Public

   Command-line toolkit for post-processing Q-Chem TDDFT calculations, from excitation extraction and spectrum generation to spectral-region assignment and structural clustering.

   Python

2. chemistry-analysis-tools chemistry-analysis-tools Public

   Lightweight Python utilities for MOL2 cleanup and partial-charge analysis using Open Babel.

   Python

3. AmberMD-Scripting AmberMD-Scripting Public

   Bash helpers for generating staged AMBER MD input files and running membrane-oriented AMBER simulation workflows.

   Shell