PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Eigene Lizenz21. Juli 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.
43 Einträge
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-Clause13. Aug. 2026 · Metriken 2.10.0
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-Clause18. Aug. 2026 · Metriken 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-Clause4. Aug. 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.
MIT15. Juli 2026 · Metriken 2.10.0
npm · PyPI
mat3ra/made
Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.
Eigene Lizenz5. Sept. 2026 · Metriken 2.10.0
—
smith-chem-wisc/mzLib
Library for mass spectrometry projects
LGPL-3.07. Aug. 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. Aug. 2026 · Metriken 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT20. Juli 2026 · Metriken 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MIT8. Sept. 2026 · Metriken 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Eigene Lizenz16. Juli 2026 · Metriken 2.10.0
PyPI · RubyGems
theochemui/eon
eOn v2 and beyond
BSD-3-Clause17. Juli 2026 · Metriken 2.10.0
PyPI
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
MIT18. Juli 2026 · Metriken 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause8. Sept. 2026 · Metriken 2.10.0
npm · PyPI
MolCrafts/molvis
Interactive molecule visualization library
BSD-3-Clause5. Sept. 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
MIT2. Aug. 2026 · Metriken 2.10.0
PyPI · crates.io
kent-tokyo/renkin
RENKIN is an open-source retrosynthesis engine for computer-aided synthesis planning (CASP) that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.
MIT26. Juli 2026 · Metriken 2.10.0
Go · npm
julienpoirou/hugo-mod-katex
Hugo module to render LaTeX math and chemistry formulas with KaTeX, mhchem support, fast client-side rendering, and auto-detection.
MIT17. Juli 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-2.017. Juli 2026 · Metriken 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.019. Juli 2026 · Metriken 2.10.0
PyPI · crates.io
lode-org/readcon-core
Oxidized rewrite of readCon
MIT15. Aug. 2026 · Metriken 2.10.0
PyPI
ryannduma/crystalyse.ai
Intelligent Scientific Agent for Materials Design
MIT17. Juli 2026 · Metriken 2.10.0
npm
cheminfo/openchemlib-sqlite
Keine Repository-Beschreibung veröffentlicht.
MIT5. Sept. 2026 · Metriken 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.08. Sept. 2026 · Metriken 2.10.0
crates.io · PyPI
HFooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MIT8. Sept. 2026 · Metriken 2.10.0
PyPI
electrostatics/apbs
Software for biomolecular electrostatics and solvation calculations
Eigene Lizenz17. Juli 2026 · Metriken 2.10.0
NuGet
nuscien/trivial
A set of powerful development kit: JSON, task management, numerals, chemistry, etc.
MIT2. Sept. 2026 · Metriken 2.10.0
crates.io · npm
TKanX/bio-forge
A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifies topologies to forge simulation-ready structures.
MIT8. Sept. 2026 · Metriken 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MIT24. Aug. 2026 · Metriken 2.10.0
PyPI · crates.io
mlund/duello
Osmotic second virial coefficient (𝐵₂) and dissociation constant (𝐾𝑑) for two rigid macromolecules
Apache-2.017. Juli 2026 · Metriken 2.10.0