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omnia / packages

Package Name Access Summary Updated
plbenchmarks public Protein-ligand benchmark dataset for free energy calculations 2023-06-16
openff-recharge public No Summary 2023-06-16
openff-evaluator public No Summary 2023-06-16
openforcefields public Force fields released by the Open Force Field Initiative 2023-06-16
propertyestimator public No Summary 2023-06-16
fragmenter public A toolkit to fragment molecules for QM torsion scans and find torsions that need driving. 2023-06-16
cmiles public No Summary 2023-06-16
smirnoff99frosst public The smirnoff99Frosst line of force fields 2023-06-16
cerberus public Lightweight, extensible schema and data validation tool for Python dictionaries. 2023-06-16
perses public Experiments with expanded ensemble simulation to explore chemical and mutational space 2023-06-16
forcebalance public Systematic force field optimization 2023-06-16
ambertools public AmberTools 2023-06-16
hdf5-1820 public HDF5 pinned at 1.8.20, for use with Modeller 2023-06-16
m2r public No Summary 2023-06-16
cuda92 public No Summary 2023-06-16
cuda75 public No Summary 2023-06-16
cuda91 public No Summary 2023-06-16
cuda80 public No Summary 2023-06-16
skorch public No Summary 2023-06-16
cuda90 public No Summary 2023-06-16
iapetus public No Summary 2023-06-16
sphinxcontrib-lunrsearch public Instant search for Sphinx 2023-06-16
solvationtoolkit public No Summary 2023-06-16
openpathsampling public OpenPathSampling: A python package to do path sampling simulations 2023-06-16
openmm-setup public An application for configuring and running simulations with OpenMM 2023-06-16
saltswap public No Summary 2023-06-16
mdentropy public Analyze correlated motions in MD trajectories with only a few lines of Python. 2023-06-16
yank-examples public No Summary 2023-06-16
openmm-cuda75 public A high performance toolkit for molecular simulation. 2023-06-16
openforcefield public No Summary 2023-06-16
msmexplorer public Data visualizations for biomolecular dynamics 2023-06-16
molpx public No Summary 2023-06-16
mpi4py public Provides bindings of the MPI standard for Python 2023-06-16
mpich public No Summary 2023-06-16
adaptivemd-dev public A wrapper for radical.pilot to run adaptive MD 2023-06-16
multiprocess public better multiprocessing and multithreading in python 2023-06-16
coverage public Code coverage measurement for Python 2023-06-16
pytest-ipynb public No Summary 2023-06-16
emcee public No Summary 2023-06-16
openmmforcefields public No Summary 2023-06-16
sams public No Summary 2023-06-16
corner public No Summary 2023-06-16
smarty public No Summary 2023-06-16
progress_reporter public No Summary 2023-06-16
fahmunge public No Summary 2023-06-16
graphviz public Graph Visualization Software 2023-06-16
lomap public Alchemical free-energy calculations planner 2023-06-16
msmb_data public Testing data for MSMBuilder 2023-06-16
fahmunge-dev public No Summary 2023-06-16
pygraphviz public Python interface to Graphviz 2023-06-16

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