Martin Peeks's repositories
thesis-public
Public extract of my thesis
awesome-python-chemistry
A curated list of Python packages related to chemistry
emhass
emhass: Energy Management for Home Assistant, is a Python module designed to optimize your home energy interfacing with Home Assistant.
ifdi
Code associated with calculation of interfragment delocalization indices (IFDIs)
iNMRScripts
iNMR scripts
Local_vs_Global_RMC
RCM model for local ang global ring currents in nanoring and octaphyirin
misc-scripts
Miscellaneous scripts
Ring-Current-Model
This script generates a ring current model (RCM) for the given molecule and calculates the induced magnetic field at a specific atoms. This can be than related to the experimental NMR data to deduce ring current susceptibility in units of nA/T.
selfhosted-wiki
The official Wiki of the selfhosted.show Podcast.
znnc-fitting
Fitting algorithm including emcee for binding constants in zinc norcorrole