Pinned Repositories
BioChemCoRe-2018
Biology and Chemistry Computational Research
lk99
Analysis of the LK99 replication attempt
POVME
release-1-fitting
Interface between ForceBalance and QCArchive
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
openff-forcefields
Force fields produced by the Open Force Field Initiative
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
smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
POVME3
A pocket volume analyzer for use in protein modeling.
j-wags's Repositories
j-wags/lk99
Analysis of the LK99 replication attempt
j-wags/release-1-fitting
Interface between ForceBalance and QCArchive
j-wags/ambertools-feedstock
A conda-smithy repository for ambertools.
j-wags/conda-dev-recipes
Conda development recipes (*-dev packages), built nightly by travis cron
j-wags/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
j-wags/conda-recipes
conda build recipes for the Omnia project
j-wags/conda-recipes-cuda
Omnia conda recipes that require CUDA images to build
j-wags/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
j-wags/dasPDB
j-wags/forcebalance-feedstock
A conda-smithy repository for forcebalance.
j-wags/gha-runner
A simple GitHub Action for creating cloud-based self-hosted runners.
j-wags/mars
j-wags/openff-bespokefit-feedstock
A conda-smithy repository for openff-bespokefit.
j-wags/openff-evaluator-feedstock
A conda-smithy repository for openff-evaluator.
j-wags/openff-forcefields-feedstock
A conda-smithy repository for openff-forcefields.
j-wags/openff-fragmenter-feedstock
A conda-smithy repository for openff-fragmenter.
j-wags/openff-qcsubmit-feedstock
A conda-smithy repository for openff-qcsubmit.
j-wags/openff-toolkit-feedstock
A conda-smithy repository for openff-toolkit.
j-wags/openff-units-feedstock
A conda-smithy repository for openff-units.
j-wags/openforcefields
Force fields produced by the Open Force Field Initiative
j-wags/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
j-wags/rdkit
The official sources for the RDKit library
j-wags/rubik
Rubik's cube simulator and solver, IPython/Jupyter
j-wags/scipy_proceedings
Tools used to generate the SciPy conference proceedings
j-wags/secrets_testing
j-wags/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
j-wags/testing
For testing GitHub functionality and integrations
j-wags/tests
The ParmEd test suite
j-wags/torsiondrive
j-wags/UGM_2022
Materials from the 2022 UGM