PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Custom licenseSep 12, 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.
59 records
PyPI
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
Apache-2.0Oct 5, 2026 · metrics 2.10.0
PyPI
TorchSim/torch-sim
Torch-native, batchable, atomistic simulations.
MITSep 19, 2026 · metrics 2.10.0
PyPI
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
BSD-3-ClauseOct 19, 2026 · metrics 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-ClauseSep 18, 2026 · metrics 2.10.0
PyPI
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
MITSep 10, 2026 · metrics 2.10.0
PyPI
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
BSD-3-ClauseSep 16, 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.
MITSep 8, 2026 · metrics 2.10.0
PyPI · npm · crates.io
megane-labs/megane
No repository description published.
MITOct 18, 2026 · metrics 2.10.0
Maven
cdk/cdk
The Chemistry Development Kit
LGPL-2.1Oct 19, 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
PyPI
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MITSep 12, 2026 · metrics 2.10.0
PyPI
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Custom licenseSep 9, 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
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smith-chem-wisc/mzLib
Library for mass spectrometry projects
LGPL-3.0Sep 17, 2026 · metrics 2.10.0
PyPI
TheochemUI/eOn
eOn v2 and beyond
BSD-3-ClauseSep 10, 2026 · metrics 2.10.0
npm
cheminfo/openchemlib-js
JavaScript port of OpenChemLib
BSD-3-ClauseSep 18, 2026 · metrics 2.10.0
npm
chemistry/chemical-libraries
Common Chemical Libraries
MITSep 8, 2026 · metrics 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-2.0Oct 20, 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-2.0Sep 9, 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
MITSep 16, 2026 · metrics 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.0Sep 19, 2026 · metrics 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.
MITSep 13, 2026 · metrics 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseSep 8, 2026 · metrics 2.10.0
PyPI
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
GPL-3.0Sep 11, 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
peterspackman/occ
Open Computational Chemistry in C++
Custom licenseSep 18, 2026 · metrics 2.10.0
npm · PyPI
MolCrafts/molvis
Interactive molecule visualization library
BSD-3-ClauseSep 5, 2026 · metrics 2.10.0
PyPI · crates.io
lode-org/readcon-core
Oxidized rewrite of readCon
MITSep 18, 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