Pinned Repositories
md-scripts
A collections of scripts for working molecular dynamics simulations
gnina
A deep learning framework for molecular docking
models
Trained caffe models
ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
bootstrapped
Generate bootstrapped confidence intervals for A/B testing in Python.
integrate
jsunseri.github.io
notes
scripts
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Jsunseri's Repositories
Jsunseri/ased3
Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)
Jsunseri/bootstrapped
Generate bootstrapped confidence intervals for A/B testing in Python.
Jsunseri/integrate
Jsunseri/jsunseri.github.io
Jsunseri/notes
Jsunseri/scripts
Jsunseri/koesgroup-wiki
Jsunseri/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
Jsunseri/light-image-gallery
Jsunseri/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Jsunseri/planets
Jsunseri/vs_paper