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Soprano is a Python library to help scientists working with crystallography and simulations to generate, manipulate, run calculations on and analyse large data sets of crystal structures. It provides a number of functionalities to help automate many common tasks in computational crystallography, including NMR parameter manipulation. Documentation and tutorials are provided to help users get started with the library.

To use this resource go to the resource landing page.

Further Information

Publisher

Access

Open Access

License

Contact

Citation

Please cite: John Kane Shenton and Simone Sturniolo, Soprano, https://resources.psdi.ac.uk/tool/51c04def-007c-4536-8441-015aa097b30c (v0.9.2, accessed CURRENT_DATE).

Keywords and Subjects

Soprano
CCP-NC
CCPNC
NMR
ssNMR
ASE
computation chemistry
DFT
crystal structure
crystallography
Magres