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task-system-model
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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
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Jul 27, 2026 - Python
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
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Jul 29, 2026 - Python
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
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Jun 30, 2026 - Python
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
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May 27, 2026 - Fortran
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
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Jul 28, 2026 - Python
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
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Updated
Jul 29, 2026 - Rich Text Format
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