Welcome to paramagpy’s documentation




Sep 20, 2021



Please, not the eyes! - Canberra cyclist

Please, not the eyes! - Canberra cyclist


  • Support for PDB protein structures with models

  • Combined SVD gridsearch and gradient descent algorithms for solving PCS tensors

  • Optional fitting of reference offset parameter for PCS datasets

  • Support for Residual Anisotropic Chemical Shielding (RACS) and Residual Anisotropic Dipolar Shielding (RADS) corrections to PCS

  • Lanthanide parameter templates available

  • Plotting of correlation between experiment/calculated values

  • Plotting of tensor isosurfaces compatible with PyMol

  • Q-factor calculations

  • Error analysis of tensor fit quality by Monte-Carlo or Bootstrap methods

  • Optimisation of multiple PCS/PRE/CCR datasets to a common position

  • Unique tensor representation compatible with Numbat (program)

  • Fitting of RDC tensor by SVD algorithm

  • PRE calculations by Solomon and Curie spin mechanisms

  • Spectral power density tensor fitting for anisotropic dipolar PREs

  • CSA cross-correlation correction to PRE calculations

  • Dipole-dipole/Curie spin cross-correlated relaxation calculations

  • Fitting of tensor parameters to PRE/CCR data

  • Macro scripts for integration with CCPNMR and Sparky


Citing paramagpy

Paramagpy is published in Magnetic Resonance https://doi.org/10.5194/mr-1-1-2020