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#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.

27 records
Tagged “chemistry”Ranked by health index
PyPI
81Goodhealth index
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python★ 1,610↓ 219.6K/moJul 21, 2026
Custom licenseJul 21, 2026 · metrics 1.13.0
npm
73Goodhealth index
janosh/matterviz
Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.
TypeScript · Svelte★ 351↓ 4,556/moJul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
PyPI
70Goodhealth index
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
Python★ 2,401↓ 117.7K/moJul 16, 2026
Custom licenseJul 16, 2026 · metrics 1.13.0
npm · PyPI
70Goodhealth index
mat3ra/made
Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.
Python · TypeScript★ 7↓ 3,820/moJul 15, 2026
Custom licenseJul 15, 2026 · metrics 1.13.0
PyPI · RubyGems
69Moderatehealth index
theochemui/eon
eOn v2 and beyond
C++ · Python★ 17↓ 112/moJul 17, 2026
BSD-3-ClauseJul 17, 2026 · metrics 1.13.0
PyPI
68Moderatehealth index
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
Python★ 104↓ 2,072/moJul 18, 2026
MITJul 18, 2026 · metrics 1.13.0
Go · npm
62Moderatehealth index
julienpoirou/hugo-mod-katex
Hugo module to render LaTeX math and chemistry formulas with KaTeX, mhchem support, fast client-side rendering, and auto-detection.
JavaScript · HTML★ 0Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI
61Moderatehealth index
adc-connect/adcc
adcc: Seamlessly connect your program to ADC
Python · C++★ 41↓ 351/moJul 19, 2026
GPL-3.0Jul 19, 2026 · metrics 1.13.0
crates.io
61Moderatehealth index
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Rust★ 17Jul 17, 2026
Apache-2.0Jul 17, 2026 · metrics 1.13.0
PyPI
60Moderatehealth index
Electrostatics/mmcif_pdbx
Yet another version of PDBx/mmCIF Python implementation
Python★ 9Jul 15, 2026
CC0-1.0Jul 15, 2026 · metrics 1.13.0
crates.io · PyPI
60Moderatehealth index
molcrafts/molrs
[WIP] Molcrafts rust kernel
Rust★ 0↓ 76/moJul 15, 2026
BSD-3-ClauseJul 15, 2026 · metrics 1.13.0
PyPI
59Moderatehealth index
ryannduma/crystalyse.ai
Intelligent Scientific Agent for Materials Design
Python★ 24↓ 237/moJul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI · crates.io
57Moderatehealth index
hfooladi/pdbrust
A Rust library for parsing PDB (Protein Data Bank) files
Rust★ 20↓ 997/moJul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
PyPI
53Moderatehealth index
electrostatics/apbs
Software for biomolecular electrostatics and solvation calculations
C · Python · MATLAB★ 134Jul 17, 2026
Custom licenseJul 17, 2026 · metrics 1.13.0
PyPI · crates.io
52Moderatehealth index
mlund/duello
Osmotic second virial coefficient (𝐵₂) and dissociation constant (𝐾𝑑) for two rigid macromolecules
Rust · Python★ 1↓ 120/moJul 17, 2026
Apache-2.0Jul 17, 2026 · metrics 1.13.0
crates.io · npm
49At riskhealth index
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.
Rust · TypeScript★ 141Jul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
npm
48At riskhealth index
juliocesar-io/nano-protein-viewer-react
React component for visualizing protein structures with the Mol* framework.
TypeScript★ 8↓ 710/moJul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
npm
47At riskhealth index
cheminfo/cif-to-json
Parse X-ray CIF format
JavaScript★ 0↓ 82/moJul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
npm
45At riskhealth index
ghost---shadow/vamos-hose
No repository description published.
JavaScript · Python★ 0↓ 77/moJul 15, 2026
AGPL-3.0Jul 15, 2026 · metrics 1.13.0
crates.io
43At riskhealth index
caltechmsc/dreid-pack
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
Rust★ 2Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
npm
41At riskhealth index
ghost---shadow/selfies-js
A pure JavaScript implementation of the SELFIES molecular string representation
JavaScript★ 0↓ 107/moJul 14, 2026
MITJul 14, 2026 · metrics 1.13.0
npm
37At riskhealth index
epam/ketcher
Web-based molecule sketcher
TypeScript★ 842↓ 10/moJul 20, 2026
Apache-2.0Jul 20, 2026 · metrics 1.13.0
PyPI
35At riskhealth index
electrostatics/go2pdb
Extract PDB entries annotated with specific GO codes
Python · Jupyter Notebook★ 2↓ 998/moJul 15, 2026
Custom licenseJul 15, 2026 · metrics 1.13.0
PyPI
34At riskhealth index
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Python★ 765Jul 20, 2026
MITJul 20, 2026 · metrics 1.13.0
npm
28Criticalhealth index
osofem/molecules
Get atoms from a molucular formula
TypeScript · JavaScript★ 2↓ 44/moJul 14, 2026
MITJul 14, 2026 · metrics 1.13.0
npm
26Criticalhealth index
lukasturcani/mol-draw
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
PureScript · JavaScript★ 23↓ 208/moJul 14, 2026
Custom licenseJul 14, 2026 · metrics 1.13.0