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  1. PCS-analyzer PCS-analyzer Public

    A GUI application designed to facilitate PCS analysis from NMR and molecular structure data

    Python 1

  2. ParaFit ParaFit Public

    PyQt6-based GUI for extended Bleaney global fitting of variable-temperature paramagnetic NMR data, enabling quantitative separation of Fermi-contact and pseudocontact contributions with variable pr…

    Python 1

  3. Orca-susceptibility-tensor-calc Orca-susceptibility-tensor-calc Public

    This Python script processes an ORCA .out file to extract and analyze temperature-dependent magnetic susceptibility tensors.

    Python 1