sametz

nmrsim

A Python library for NMR simulation

pydnmr

Simulation of Dynamic Nuclear Magnetic Resonance (DNMR) spectra (beta v0.5.0)

nmrmint

Mint your own NMR spectra from scratch! (version 0.3.1 beta)

chem333

Materials for CHEM333

phase_diagram

Static and animated distillation phase diagrams for chemistry education

qtbriefcase

Testing packaging a scientific pyside2 app with briefcase

uw_dnmr

Simulation of First-Order, Second-Order, and Dynamic NMR Spectra (version 0.3.0 alpha)

blog

David Beazley's blog.

chem-coding

A collection of resources useful for chemistry, coding, and chemists who code.

code

Example application code for the python architecture book

codingForChemists

Resources for and by the #codingForChemists Discord community!

COVID19hackathon

cupy

NumPy & SciPy for GPU

find_sds

Find safety data sheet (SDS) for chemicals using their CAS numbers

fit-o-mat

Fit-o-mat - a versatile program for nonlinear least-squares fitting

handson-ml3

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

heroku-panel-test

Testing deployment of NMR app to Heroku

high_performance_python_2e

Code for the book "High Performance Python 2e" by Micha Gorelick and Ian Ozsvald with OReilly

jupyterlite_test

Testing whether my NMR notebooks can be ported to Jupyterlite and hosted on GH

labs

This is a collection of tutorials for learning how to use Docker with various tools. Contributions welcome.

md_python

The repository with the lecture and tutorial for CPS teaching grant

MDAnalysis_ML_workshop

nmrtools

MOVED to sametz/nmrsim ! A python library for NMR simulation (v0.1 pre-alpha)

panel-test

Testing the use of Panel to create NMR demos

physical-chemistry

A series of Jupyter notebooks developed to help students solve physical-chemistry problems.

pydnmr-flask-d3

A flask backend/D3.js frontend for pydnmr

pyscript_panel

Fiddling with PyScript and Panel apps. Learning as I go.

qt_nmr

Testing feasibility of hacking a pysides interface for uw_dnmr

scheduling

Python for TA scheduling written in python with SQL backend and Tinker GUI

tdd2e_3

Seeing if I can hack through Test Driven Development 2nd Ed. but with Django 3