PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Eigene Lizenz12. Sept. 2026 · Metriken 2.10.0
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#chemistry
Alle Repositories im öffentlichen Register, die dieses Tag tragen — aus ihren GitHub-Topics oder den von ihren Paket-Registries veröffentlichten Schlagwörtern. Die Gesundheit wird nach derselben versionierten Methodik gemessen wie im übrigen Register.
61 Einträge
PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.05. Okt. 2026 · Metriken 2.10.0
PyPI
TorchSim/torch-sim
Torch-native, batchable, atomistic simulations.
MIT19. Sept. 2026 · Metriken 2.10.0
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-Clause19. Okt. 2026 · Metriken 2.10.0
PyPI
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
BSD-3-Clause18. Sept. 2026 · Metriken 2.10.0
PyPI
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
MIT10. Sept. 2026 · Metriken 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-Clause16. Sept. 2026 · Metriken 2.10.0
npm
janosh/matterviz
Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.
MIT22. Okt. 2026 · Metriken 2.10.0
PyPI · npm · crates.io
megane-labs/megane
Keine Repository-Beschreibung veröffentlicht.
MIT18. Okt. 2026 · Metriken 2.10.0
Maven
cdk/cdk
The Chemistry Development Kit
LGPL-2.119. Okt. 2026 · Metriken 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Eigene Lizenz23. Okt. 2026 · Metriken 2.10.0
PyPI · npm
mat3ra/made
Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.
Eigene Lizenz22. Okt. 2026 · Metriken 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT12. Sept. 2026 · Metriken 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MIT22. Okt. 2026 · Metriken 2.10.0
PyPI
dhsohn/Chemvas
A chemical drawing app with AI-assisted editing
MIT23. Okt. 2026 · Metriken 2.10.0
—
smith-chem-wisc/mzLib
Library for mass spectrometry projects
LGPL-3.017. Sept. 2026 · Metriken 2.10.0
PyPI
TheochemUI/eOn
eOn v2 and beyond
BSD-3-Clause10. Sept. 2026 · Metriken 2.10.0
npm
cheminfo/openchemlib-js
JavaScript port of OpenChemLib
BSD-3-Clause18. Sept. 2026 · Metriken 2.10.0
npm
cyanheads/pubchem-mcp-server
Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.
Apache-2.020. Okt. 2026 · Metriken 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.09. Sept. 2026 · Metriken 2.10.0
PyPI
lmmentel/mendeleev
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
MIT23. Okt. 2026 · Metriken 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause22. Okt. 2026 · Metriken 2.10.0
PyPI
abhishektiwari/hbat
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
MIT16. Sept. 2026 · Metriken 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019. Sept. 2026 · Metriken 2.10.0
PyPI · crates.io
kent-tokyo/renkin
Local and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.
MIT13. Sept. 2026 · Metriken 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.011. Sept. 2026 · Metriken 2.10.0
PyPI
peterspackman/chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Eigene Lizenz19. Okt. 2026 · Metriken 2.10.0
PyPI
peterspackman/occ
Open Computational Chemistry in C++
Eigene Lizenz18. Sept. 2026 · Metriken 2.10.0
PyPI · crates.io
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT22. Okt. 2026 · Metriken 2.10.0
npm · PyPI
MolCrafts/molvis
Interactive molecule visualization library
BSD-3-Clause21. Okt. 2026 · Metriken 2.10.0