Lily Wang's repositories
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
improper_orders
Which atom is central in your improper torsion?
conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
forcebalance
Systematic force field optimization.
GrimoireLabDeployments
A repository of Grimoirelab deployment configs for various projects
mdanalysis-sphinx-theme-feedstock
A conda-smithy repository for mdanalysis-sphinx-theme.
molesp
Generate and visualize the ESP at the surface of a molecule
openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
openff-nagl-feedstock
A conda-smithy repository for openff-nagl.
openff-nagl-models-feedstock
A conda-smithy repository for openff-nagl-models.
openff-stats
Stats for OpenFF software and FFs
openff-strike-team
Documentation of individual projects
openforcefield.org
Hugo website source for openforcefield.org
rdkit_utilities-feedstock
A conda-smithy repository for rdkit_utilities.
setup-python
Set up your GitHub Actions workflow with a specific version of Python
simple-simulate-complex
Simple protein-ligand complex simulation with OpenMM
smee
Differentiably evaluate energies using SMIRNOFF force fields
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks