Bachelorthesis and beyond in theoretical Chemistry
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Updated
Nov 8, 2018 - Python
Bachelorthesis and beyond in theoretical Chemistry
projecting 3D molecule structure with python
Simple CLI app to help you learn periodic table
ConvergKing is a python script that automate the convergence of electrostatic environment convergence for crystals.
Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates
Developing a GUI for Beer-Lambert-Law ODE Solver
Automatic extraction of numerical data from a free IR spectra database via integration with WebPlotDigitizer.
Benchmarking of cavity detection methods in supramolecular cages
Docker image for the Flask search server for PyMassSpec NIST Search
Support software for Nudged Elastic Band (NEB) Methods of GAMESS (US).
Colorimetry and Computer Vision
Plotting extension for PyMassSpec.
A Bio2BEL package for converting BMKS-react to BEL
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