PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Custom licenseJul 21, 2026 · metrics 2.10.0
All tags
Catalogue tag
#chemistry
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.
43 records
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-ClauseAug 13, 2026 · metrics 2.10.0
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-ClauseAug 18, 2026 · metrics 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-ClauseAug 4, 2026 · metrics 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.
MITJul 15, 2026 · metrics 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.
Custom licenseSep 5, 2026 · metrics 2.10.0
—
smith-chem-wisc/mzLib
Library for mass spectrometry projects
LGPL-3.0Aug 7, 2026 · metrics 2.10.0
PyPI
lmmentel/mendeleev
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
MITAug 23, 2026 · metrics 2.10.0
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MITJul 20, 2026 · metrics 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Custom licenseJul 16, 2026 · metrics 2.10.0
PyPI · RubyGems
theochemui/eon
eOn v2 and beyond
BSD-3-ClauseJul 17, 2026 · metrics 2.10.0
PyPI
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
MITJul 18, 2026 · metrics 2.10.0
npm · PyPI
MolCrafts/molvis
Interactive molecule visualization library
BSD-3-ClauseSep 5, 2026 · metrics 2.10.0
crates.io · PyPI
molcrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseJul 15, 2026 · metrics 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
MITAug 2, 2026 · metrics 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.
MITJul 26, 2026 · metrics 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MITJul 15, 2026 · metrics 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.
MITJul 17, 2026 · metrics 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.0Jul 17, 2026 · metrics 2.10.0
PyPI
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
CC0-1.0Jul 15, 2026 · metrics 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.0Jul 19, 2026 · metrics 2.10.0
PyPI · crates.io
lode-org/readcon-core
Oxidized rewrite of readCon
MITAug 15, 2026 · metrics 2.10.0
PyPI
ryannduma/crystalyse.ai
Intelligent Scientific Agent for Materials Design
MITJul 17, 2026 · metrics 2.10.0
npm
cheminfo/openchemlib-sqlite
No repository description published.
MITSep 5, 2026 · metrics 2.10.0
PyPI · crates.io
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
MITJul 15, 2026 · metrics 2.10.0
PyPI
electrostatics/apbs
Software for biomolecular electrostatics and solvation calculations
Custom licenseJul 17, 2026 · metrics 2.10.0
NuGet
nuscien/trivial
A set of powerful development kit: JSON, task management, numerals, chemistry, etc.
MITSep 2, 2026 · metrics 2.10.0
PyPI
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
MITAug 24, 2026 · metrics 2.10.0
PyPI · crates.io
mlund/duello
Osmotic second virial coefficient (𝐵₂) and dissociation constant (𝐾𝑑) for two rigid macromolecules
Apache-2.0Jul 17, 2026 · metrics 2.10.0
npm
rod2ik/tikzjax
rod2ik/TikZJax is mainly an Integration of tkz-tab inside TikZJax, to natively render Maths Variations Tables/Sign Tables in standalone HTML and in MkDocs Material Light/Dark Themes. It is TikZ AND tkz-tab running under WebAssembly in the browser,.
GPL-3.0Jul 27, 2026 · metrics 2.10.0