Message Passing Neural Networks for Molecule Property Prediction
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Nov 11, 2025 - Python
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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 2,531 public repositories matching this topic...
A library of free open source icons for science illustrations in biology and chemistry
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Dec 20, 2025 - Vue
A curated list of Python packages related to chemistry
chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations
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Sep 21, 2025
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Mar 4, 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
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Jul 13, 2025 - Jupyter Notebook
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Dec 21, 2025 - C++
A curated list of Cheminformatics libraries and software.
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Mar 15, 2024
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
machine-learning deep-learning chemistry geometry biology torch pytorch drug-discovery drug smiles pharma geometric-deep-learning graph-neural-network drug-interaction polypharmacy smiles-strings deep-chemistry drug-pair torchdrug
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Sep 11, 2023 - 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
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Dec 7, 2025 - Python
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
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Dec 24, 2025 - TypeScript
Deep learning for molecules and materials book
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Oct 13, 2025 - Jupyter Notebook
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
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Apr 20, 2023 - Python
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
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Nov 28, 2025 - Python
⚗ A package useful for chemistry written in Python
python chemistry chemical-reaction-model chemical-kinetics physical-chemistry chemical-formulas speciation
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Sep 22, 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
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Dec 23, 2025 - Fortran
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
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Dec 21, 2025 - C++
The Chemistry Development Kit
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Dec 23, 2025 - Java
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
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Dec 11, 2025 - JavaScript
Python version of the amazing Reaction Mechanism Generator (RMG).
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Dec 12, 2025 - Python
Curated list of known efforts in materials informatics, i.e. in modern materials science
data-science awesome materials chemistry crystallography awesome-list crystal-structure materials-science ab-initio materials-informatics materials-platform phase-diagram phase-diagrams atomistic-simulations materials-discoveries materials-design materials-genome materials-data computational-materials computational-materials-engineering
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Aug 28, 2025
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