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#molecular-simulation

Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.

4 records
Tagged “molecular-simulation”Ranked by health index
PyPI
94Exceptionalhealth index
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python★ 1,610↓ 219.6K/moJul 21, 2026
Custom licenseJul 21, 2026 · metrics 2.10.0
PyPI
91Excellenthealth index
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Python★ 221↓ 3,105/moJul 20, 2026
Custom licenseJul 20, 2026 · metrics 2.10.0
PyPI
89Excellenthealth index
openforcefield/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Python★ 95↓ 341/moAug 5, 2026
MITAug 5, 2026 · metrics 2.10.0
PyPI · npm
81Excellenthealth index
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Python★ 237↓ 14.4K/moJul 24, 2026
Custom licenseJul 24, 2026 · metrics 2.10.0