mperez's repositories
AMES-Fit
Automatic Multiple Experiment Simulation and Fitting
chemprop
Message Passing Neural Networks for Molecule Property Prediction
data-science-foundations-python-scientific-stack-3084641
This is a LinkedIn Learning repo for Data Science Foundations: Python Scientific Stack.
data-science-from-scratch
code for Data Science From Scratch book
nwchem
NWChem: Open Source High-Performance Computational Chemistry
nwchem-wiki
NWChem Documentation
ohmyzsh
🙃 A delightful community-driven (with 1500+ contributors) framework for managing your zsh configuration. Includes 200+ optional plugins (rails, git, OSX, hub, capistrano, brew, ant, php, python, etc), over 140 themes to spice up your morning, and an auto-update tool so that makes it easy to keep up with the latest updates from the community.
ParFit
ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.
rdkit
The official sources for the RDKit library
Plot2Spec
an automatic plot digitizer for spectroscopy images (i.e. XANES and Raman)
two.avogadro.cc
Documentation and development website for Avogadro2