scope-suite

Here are 9 public repositories matching this topic...

Scindices / OpenFreeEnergy--openfe

The Open Free Energy toolkit

status-active lang-python interface-cli role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-physics entity-complex method-statistics domain-molecular-simulation scope-suite ecosystem-openmm task-free-energy ecosystem-openfe

Updated Jul 29, 2026
Python

Scindices / openforcefield--openff-toolkit

Star

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

status-active lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation role-toolkit scope-suite task-parameterization ecosystem-rdkit task-forcefield ecosystem-openff

Updated Jul 27, 2026
Python

Scindices / uibcdf--molsyssuite

Star

MolSysSuite

status-active lang-python task-visualization domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api domain-molecular-simulation role-toolkit scope-suite task-system-model ecosystem-molsys

Updated Mar 18, 2026
Python

Scindices / openforcefield--openff-interchange

Star

A project (and object) for storing, manipulating, and converting molecular mechanics data.

status-active role-library lang-python task-file-io entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-suite task-system-model task-forcefield ecosystem-openff ecosystem-openmm

Updated Jul 27, 2026
Python

Scindices / mims-harvard--TDC

Star

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

entity-graph status-active role-library lang-python method-deep-learning domain-cheminformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi domain-drug-discovery method-machine-learning scope-suite task-property-prediction task-benchmark-dataset role-dataset

Updated Jul 13, 2025
Jupyter Notebook

Scindices / uibcdf--pharmacophoremt

Star

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

status-active lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published domain-drug-discovery entity-complex role-toolkit scope-suite task-pharmacophore ecosystem-molsys

Updated May 26, 2026
Jupyter Notebook

Scindices / uibcdf--topomt

Star

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.