SimPYson combines the power of SIMPSON NMR simulations with the versatility of Python, providing a seamless and efficient way to interact with SIMPSON within your Python workflows. Currently, the code is in its embryonic stage.
- Read data from SIMPSON spectra: Read and manipulate NMR data from SIMPSON
spe,fidandxreimfiles directly into Python, enabling further analysis and processing.
More information can be found in the documentation.
-
DFT Data Parsing: Seamlessly parse and extract relevant data from DFT calculations into SIMPSON.
-
Spinsys Preparation: Automate the process of preparing SIMPSON spinsys files from extracted DFT data.
-
SIMPSON Input File Generation: Generate SIMPSON input files from prepared spinsys files, saving time and effort in setting up your simulations.
-
Output File Analysis: Extract and analyze NMR data from SIMPSON output files, facilitating further data processing and exploration.