obrien951 Goto Github PK
Name: Joseph Senan O'Brien
Type: User
Joseph Senan O'Brien's Projects
agml_exercises
asari
asari, metabolomics data preprocessing
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
brew
🍺 The missing package manager for macOS
cms-workshop
fun stuff
crystalatte
Set of scripts to automate the calculation of crystal lattice energies.
fock_2b
Fock-like operators for f12 perturbation theories.
matplotlib
matplotlib: plotting with Python
metaboanalyst_docker
Docker for MetaboAnalyst 4.0
mol_class
molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
mzmltrace
gets mass traces from mzml files
notebook-molecular-visualization
2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js
numpy
Numpy main repository
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
psicode-hugo-website
soon to be replacement for psicode.org
pyscf
Python module for quantum chemistry
skillsworkshop2018
Repository containing resources and assignments for the IDEaS Summer Skills Workshop 2018.
sns-mp2
vmd_cube
A Python script for rendering cube files generated by Psi4
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