Pinned Repositories
openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
openff-docs
Documentation for the Open Force Field ecosystem
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
force_fields
Force fields in various formats
JupyterJoy
Random little tools for MD analysis in Jupyter
longan-nano-template
Rust template for the Longan Nano
mbar-rs
Rust bindings for pymbar
snakes_on_a_plane
Conda meets Cargo. Keep your conda dev environments local, specific, and up-to-date.
Yoshanuikabundi's Repositories
Yoshanuikabundi/longan-nano-template
Rust template for the Longan Nano
Yoshanuikabundi/snakes_on_a_plane
Conda meets Cargo. Keep your conda dev environments local, specific, and up-to-date.
Yoshanuikabundi/bevy
A refreshingly simple data-driven game engine built in Rust
Yoshanuikabundi/chemper
Repository for Chemical Perception Sampling Tools
Yoshanuikabundi/cookiecutter-python
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Yoshanuikabundi/cpython
The Python programming language
Yoshanuikabundi/doctest_oxide
Doctests for the rest of us
Yoshanuikabundi/MyST-NB
Parse and execute ipynb files in Sphinx
Yoshanuikabundi/nglview
Jupyter widget to interactively view molecular structures and trajectories
Yoshanuikabundi/openff-bespokefit-feedstock
A conda-smithy repository for openff-bespokefit.
Yoshanuikabundi/openff-binder
EXPERIMENTAL: Environment for the entire OpenFF stack
Yoshanuikabundi/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
Yoshanuikabundi/openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
Yoshanuikabundi/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Yoshanuikabundi/openff-qcsubmit
Automated tools for submitting molecules to QCFractal
Yoshanuikabundi/openff-toolkit-feedstock
A conda-smithy repository for openff-toolkit.
Yoshanuikabundi/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Yoshanuikabundi/openmm-org
Content of https://openmm.org
Yoshanuikabundi/pdbfixer
PDBFixer fixes problems in PDB files
Yoshanuikabundi/pdbmol
Spec-compliant PDB(x)/mmCIF read/write library
Yoshanuikabundi/pint
Operate and manipulate physical quantities in Python
Yoshanuikabundi/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
Yoshanuikabundi/rdkit
The official sources for the RDKit library
Yoshanuikabundi/rust-template
GitHub Template for a generic rust project
Yoshanuikabundi/secrets_testing
Yoshanuikabundi/smooth-bevy-cameras
Bevy camera controllers with buttery, exponential smoothing.
Yoshanuikabundi/sphinx
Main repository for the Sphinx documentation builder
Yoshanuikabundi/sphinxcontrib-sass
Sphinx extension to compile sass to css in running sphinx-build
Yoshanuikabundi/status
Assorted maintenance tools within the Open Force Field software stack
Yoshanuikabundi/Training
Lab policies, training, style guides, etc.