#chemistry (30 Repositories)
Ranked open-source repositories tagged with #chemistry, scored by pull request acceptance likelihood and maintainer engagement velocity.
62.6%
29.4h
30 repositories tagged #chemistry
ad-si/Woxi
Wolfram Language / Mathematica reimplementation in Rust (Wolfram oxidized)
spectrochempy/spectrochempy
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
argonne-lcf/ChemGraph
Agentic framework for computational chemistry and materials science workflows
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
epam/cloud-pipeline
Cloud agnostic genomics analysis, scientific computation and storage platform
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
epam/ketcher
Web-based molecule sketcher
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
janosh/matterviz
Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
AnyayayPlus/Chemistry-Note
一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks
jepegit/cellpy
extract and tweak data from electrochemical tests of cells
chemplexity/molecules
chemical graph theory library for JavaScript
OpenChemistry/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
forlilab/Meeko
Interface for AutoDock, molecule parameterization
chemfiles/chemfiles
Library for reading and writing chemistry files
cdk/cdk
The Chemistry Development Kit
janosh/diagrams
Diagrams of concepts in physics/chemistry/ML
duerrsimon/bioicons
A library of free open source icons for science illustrations in biology and chemistry
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
JuliaPhysics/PeriodicTable.jl
Periodic Table for Julians! :fire:
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
JLindemann42/Atomic-Periodic-Table.Android
'Atomic - Periodic Table' for Android
JChemPaint/jchempaint
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
weisscharlesj/SciCompforChemists
Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a variety of Python packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, scikit-learn, and others.
unum-science/USearchMolecules
Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery
cagrimertbakirci/periodum
Periodum: An Interactive, Open-Source Periodic Table!