Lily Wang's repositories
cookiecutter-mdkit
Cookiecutter for add-on packages for MDAnalysis
autodoc_pydantic
Seamlessly integrate pydantic models in your Sphinx documentation.
constructure
Construct molecules from diverse scaffolds and fragments.
elementable-feedstock
A conda-smithy repository for elementable.
fragmenter
Fragment molecules for quantum mechanics torsion scans
hyde
A brazen two-column theme for Jekyll.
interchange-regression-testing
Regression testing Interchange's OpenMM export against the OpenFF Toolkit
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
psiresp-split-feedstock
A conda-smithy repository for psiresp-split.
QCFractal
A distributed compute and database platform for quantum chemistry.
rdkit
The official sources for the RDKit library
shutils
Shell utilities for Zsh and Bash
trapz_errors
Error analysis for the trapezoidal integration method.
xarray
N-D labeled arrays and datasets in Python
yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.