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task-system-model

Here are 8 public repositories matching this topic...

Scindices / Acellera--moleculekit

MoleculeKit: Your favorite molecule manipulation kit

status-active role-library lang-python domain-structural-biology task-file-io method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-molecular-simulation task-system-model

Updated Jul 29, 2026
Python

Scindices / uibcdf--molsyssuite

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 / m3g--packmol

Packmol - Initial configurations for molecular dynamics simulations

status-active lang-python interface-cli role-application entity-protein entity-small-molecule status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-structure-prep task-system-model entity-crystal lang-fortran

Updated May 27, 2026
Fortran

Scindices / molssi-seamm--molsystem

Molsystem provides a general class for handling molecular and periodic systems

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation task-system-model entity-crystal

Updated Jun 30, 2026
Python

Scindices / openforcefield--openff-interchange

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 / scverse--anndata

Annotated data.

status-active role-library lang-python domain-bioinformatics task-file-io interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-statistics task-system-model domain-single-cell entity-multi-omics ecosystem-scverse

Updated Jul 29, 2026
Python

Scindices / Acellera--htmd

HTMD: Programming Environment for Molecular Discovery

status-active lang-python task-file-io entity-protein entity-small-molecule interface-api status-published status-packaged-conda method-physics domain-molecular-simulation task-trajectory-analysis entity-trajectory role-toolkit scope-swissknife task-system-model

Updated Jul 29, 2026
Rich Text Format

Scindices / uibcdf--molsysmt

Open source library to work with molecular systems

status-active lang-python domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation entity-trajectory role-toolkit scope-swissknife task-system-model ecosystem-molsys

Updated Jul 28, 2026
Python

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