Luis Macaya's repositories
python_functions
Python course 2019 - Practice session. Udec
Bash-Oneliner
A collection of handy Bash One-Liners and terminal tricks for data processing and Linux system maintenance.
benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
cp2k
Quantum chemistry and solid state physics software package
d2-plugy-qol
QOL Mod Pack for Diablo II.
data-science
:bar_chart: Path to a free self-taught education in Data Science!
denspart
Atoms-in-molecules density partitioning schemes based on stockholder recipe
fep-benchmark
Benchmark set for relative free energy calculations.
forcebalance
Systematic force field optimization.
FreeSolv
Experimental and calculated small molecule hydration free energies
iodata
HORTON module for I/O with different file formats
janus
Python library for adaptive QM/MM methods
jupyter_notebooks
Notebooks for structural bioinformatics, web scrapping and others.
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
oddt
Open Drug Discovery Toolkit
oneliners
Useful bash one-liners for bioinformatics.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
python_intro_2017
Curso Introducción a Python 2017
resources
A Highly Opinionated List of Open Source Cheminformatics Resources
statistical-mechanics
Jupyter Notebooks of Leonard Susskind's Statistical Mechanics lectures
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
workshop2017
Worshop repository of the "Symposium on Molecular Interactions in Chemistry and Biology 2017"
yank-benchmark
Standard experimental accuracy benchmark set for YANK.
yank-examples
Examples for use of YANK - getyank.org