b-shields

Pinned Repositories

auto-QChem
Quantum mechanical descriptor generation
Language:Mathematica50 4 012
auto-qchem-1
Language:Jupyter Notebook1 1 01
b-shields.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
Language:JavaScript0 1 01
edbo
Experimental Design via Bayesian Optimization
Language:Jupyter Notebook122 8 1341
EvML
Benchmarking human and machine learning performance.
Language:Jupyter Notebook31 4 07
ord-schema
Schema for the Open Reaction Database initiative, based in part on survey of importance (https://bit.ly/2H3eScY)
Language:Python1 1 00
resources
A Highly Opinionated List of Open Source Cheminformatics Resources
0 1 00
MDFit
Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
Language:Python141
ord-schema
Schema for the Open Reaction Database
Language:JavaScript93 15 20726

b-shields's Repositories

b-shields/edbo
Experimental Design via Bayesian Optimization
Language:Jupyter Notebook122 8 1341
b-shields/auto-QChem
Quantum mechanical descriptor generation
Language:Mathematica50 4 012
b-shields/EvML
Benchmarking human and machine learning performance.
Language:Jupyter Notebook31 4 07
b-shields/auto-qchem-1
Language:Jupyter Notebook1 1 01
b-shields/ord-schema
Schema for the Open Reaction Database initiative, based in part on survey of importance (https://bit.ly/2H3eScY)
Language:Python1 1 00
b-shields/b-shields.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
Language:JavaScript0 1 01
b-shields/resources
A Highly Opinionated List of Open Source Cheminformatics Resources
0 1 00