Package Name | Access | Summary | Updated |
---|---|---|---|
openff-benchmark | public | No Summary | 2025-03-25 |
openff-qcsubmit | public | No Summary | 2025-03-25 |
plbenchmarks | public | Protein-ligand benchmark dataset for free energy calculations | 2025-03-25 |
openff-recharge | public | No Summary | 2025-03-25 |
test_package_b | public | No Summary | 2025-03-25 |
test_package_a | public | No Summary | 2025-03-25 |
openff-evaluator | public | No Summary | 2025-03-25 |
openforcefields | public | Force fields released by the Open Force Field Initiative | 2025-03-25 |
openforcefield_forcefields | public | Force fields released by the Open Force Field Initiative | 2025-03-25 |
propertyestimator | public | No Summary | 2025-03-25 |
cmiles | public | No Summary | 2025-03-25 |
fragmenter | public | A toolkit to fragment molecules for QM torsion scans and find torsions that need driving. | 2025-03-25 |
smirnoff99frosst | public | The smirnoff99Frosst line of force fields | 2025-03-25 |
cerberus | public | Lightweight, extensible schema and data validation tool for Python dictionaries. | 2025-03-25 |
openmmtests | public | A high performance toolkit for molecular simulation. | 2025-03-25 |
ambertools | public | AmberTools | 2025-03-25 |
hdf5-1820 | public | HDF5 pinned at 1.8.20, for use with Modeller | 2025-03-25 |
m2r | public | No Summary | 2025-03-25 |
perses | public | Experiments with expanded ensemble simulation to explore chemical and mutational space | 2025-03-25 |
cuda75 | public | No Summary | 2025-03-25 |
cuda80 | public | No Summary | 2025-03-25 |
cuda92 | public | No Summary | 2025-03-25 |
cuda91 | public | No Summary | 2025-03-25 |
cuda90 | public | No Summary | 2025-03-25 |
skorch | public | No Summary | 2025-03-25 |