Message Passing Neural Networks for Molecule Property Prediction
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Feb 3, 2026 - 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 868 public repositories matching this topic...
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
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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Jan 21, 2026 - 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
Python version of the amazing Reaction Mechanism Generator (RMG).
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Feb 10, 2026 - Python
Python wrapper for the PubChem PUG REST API.
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Sep 8, 2025 - Python
Official Python client for accessing ChEMBL API
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Jan 26, 2025 - Python
Curses based ASCII molecule viewer for terminals.
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Feb 17, 2025 - Python
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
bioinformatics chemistry structural-biology molecular-structures protein-structure artificial-intelligence dna protein proteomics docking peptides molecular-biology protein-design protein-protein-interaction swarm-intelligence structural-bioinformatics protein-dna-interactions bioinformatics-tool glowworm-swarm-optimization protein-docking
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Sep 16, 2025 - Python
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
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Jul 27, 2025 - Python
Automatically extract chemical information from scientific documents
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Jul 27, 2023 - Python
Interface for AutoDock, molecule parameterization
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Feb 2, 2026 - Python
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
python machine-learning bioinformatics chemistry cheminformatics scikit-learn chemoinformatics chemical-data chemical-toolbox
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Feb 6, 2026 - Python
Manipulating VASP files with Python.
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Jun 19, 2022 - Python
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry cheminformatics molecular-structures computational-chemistry reactions materials-science molecular-evolution computational-science molecular-modeling materials-screening materials-discoveries materials-design
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Jan 4, 2026 - Python
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
chemistry ions periodic-table isotopes elements mendeleev physical-properties electronegativity periodic-tables electronegativity-scales isotope-properties
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Nov 28, 2025 - Python
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
machine-learning chemistry geometry molecules equivariance torsion-angles conformer-generator neurips-2022
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Feb 10, 2024 - Python
Tensorflow + Molecules = TensorMol
machine-learning neural-network chemistry simulation tensorflow monte-carlo molecular-dynamics molecular-simulation force-field molecules meta-dynamics
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Feb 11, 2021 - Python
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