Message Passing Neural Networks for Molecule Property Prediction
-
Updated
Nov 11, 2025 - Python
#
Chemistry
Chemistry is a branch of natural science that studies substances, their structure, properties, and reactions when they combine or separate. It plays a crucial role in understanding the composition of matter and its transformations. Chemistry can be divided into several sub-disciplines including organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, and biochemistry. These areas explore everything from the synthesis of new molecules to the chemical processes happening within living organisms.
Here are 2,520 public repositories matching this topic...
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
javascript science simulator canvas chemistry simulation biology html5-game cellular-automata browser-game physics-simulation javascript-game falling-sand cellular-automaton sandbox-game chemistry-lab simulator-game sandboxels powder-sim powder-simulation
-
Updated
Dec 17, 2025 - JavaScript
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
-
Updated
Dec 15, 2025 - C++
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
-
Updated
Mar 4, 2025 - C++
Python version of the amazing Reaction Mechanism Generator (RMG).
-
Updated
Dec 12, 2025 - Python
A curated list of Python packages related to chemistry
chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations
-
Updated
Sep 21, 2025
Web-based molecule sketcher
chemistry cheminformatics helm molecule idt fasta smiles amino-acids peptides cdx smarts amino-acid-sequence lifescience nucleotides cml molecule-editor molfile nucleotide-sequence cdxml mdl-molfile
-
Updated
Dec 18, 2025 - TypeScript
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
visualization open-source opengl cross-platform chemistry desktop qt5 open-science computational-chemistry compchem scientific-computing hacktoberfest avogadro openchemistry
-
Updated
Dec 17, 2025 - C++
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
machine-learning bioinformatics medicine deep-learning chemistry cheminformatics biology artificial-intelligence benchmarks drug-discovery datasets precision-medicine biotech biomedicine therapeutics
-
Updated
Jul 13, 2025 - Jupyter Notebook
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design denovo-design molecule-generation astrazeneca generative-ai
-
Updated
Nov 28, 2025 - Python
NWChem: Open Source High-Performance Computational Chemistry
chemistry parallel-computing density-functional-theory nwchem computational-chemistry molecular-simulation quantum-chemistry hartree-fock electronic-structure-calculations
-
Updated
Dec 16, 2025 - Fortran
The Chemistry Development Kit
-
Updated
Dec 7, 2025 - Java
A C++ library for efficient tensor network calculations
-
Updated
Apr 30, 2024 - C++
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
-
Updated
Apr 20, 2023 - Python
Deep learning for molecules and materials book
-
Updated
Oct 13, 2025 - Jupyter Notebook
A curated list of Cheminformatics libraries and software.
-
Updated
Mar 15, 2024
Python wrapper for the PubChem PUG REST API.
-
Updated
Sep 8, 2025 - Python
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemistry cheminformatics physics molecule thermodynamics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state process-simulation
-
Updated
Dec 7, 2025 - Python
Automatically extract chemical information from scientific documents
-
Updated
Jul 27, 2023 - Python
Universal cheminformatics toolkit, utilities and database search tools
python java chemistry cheminformatics dotnet postgresql webassembly drug-discovery bingo indigo smiles smarts inchi molfile molecule-visualization
-
Updated
Dec 18, 2025 - C++
- Followers
- 195 followers
- Website
- github.com/topics/chemistry
- Wikipedia
- Wikipedia