PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.0Sep 8, 2026 · metrics 2.10.0
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#molecular-modeling
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.
11 records
PyPI · npm
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
Custom licenseSep 13, 2026 · metrics 2.10.0
PyPI
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
BSD-3-ClauseSep 19, 2026 · metrics 2.10.0
PyPI
metatensor/metatomic
Atomistic machine learning models you can use everywhere for everything
BSD-3-ClauseOct 20, 2026 · metrics 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseSep 8, 2026 · metrics 2.10.0
PyPI
peterspackman/chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Custom licenseOct 19, 2026 · metrics 2.10.0
PyPI
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
MITOct 11, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-pdb
Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..
MITSep 9, 2026 · metrics 2.10.0
PyPI
NoahHenrikKleinschmidt/buildamol
A fragment-based molecular assembly toolkit
AGPL-3.0Sep 9, 2026 · metrics 2.10.0
crates.io · npm
jigonzalez930209/sci-form
High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.
MITOct 18, 2026 · metrics 2.10.0
npm
lukasturcani/mol-draw
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
Custom licenseOct 22, 2026 · metrics 2.10.0