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@radi0sus
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Sebastian Dechert radi0sus

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  1. xyz2tabxyz2tabPublic

    Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

    Python 36 7

  2. orca_uvorca_uvPublic

    Plots absorption spectra from from ORCA output files

    Python 19 8

  3. orca_irorca_irPublic

    Plots IR spectra from from ORCA output files

    Python 19 4

  4. raman_tlraman_tlPublic

    Baseline correction, smoothing, processing and plotting of Raman spectra

    Python 24 5

  5. tau-calctau-calcPublic

    Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)

    Python

  6. cshm-cccshm-ccPublic

    Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs), which may contain single or multiple entries, or from COD (Crystallography Open Database) …

    Python 1


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