Jackson Burns's repositories
mordred-community
Community-Maintained Version of mordred
py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
presentable
Providing a Prettier Confusion Matrix for your Command Line
blank-python-project
Blank Python Project with Tests, Docs, Examples, GitHub Actions, and Packaging
use-rse-23-astartes
Extrapolation and Interpolation in Machine Learning Modeling with Fast Food and astartes
18337-project-template
Starter layout and paper format for 18.337 semester project
certassist
JavaScript interface to ca.mit.edu and ca.csail.mit.edu
gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
hirshfeld
Hirshfeld Analysis module for PySCF
molfeat
molfeat - the hub for all your molecular featurizers
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
pyEQL
A Python library for solution chemistry
RMG-actually-a-database
The actual database of chemical parameters used with Reaction Mechanism Generator
rmgdft
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
show-me
Show me my GitHub contributions!
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
xtb-ts-screener
Screening 'likely-to-converge' Transition States partially optimized by XTB