Message Passing Neural Networks for Molecule Property Prediction
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Dec 28, 2024 - Python
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chemistry
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A library of free open source icons for science illustrations in biology and chemistry
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Dec 25, 2024 - 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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Oct 8, 2024
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Dec 27, 2024 - C++
Therapeutics Commons (TDC-2): 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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Dec 19, 2024 - Jupyter Notebook
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Dec 19, 2024 - C++
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
A curated list of Cheminformatics libraries and software.
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Mar 15, 2024
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 20, 2024 - Python
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
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Apr 20, 2023 - Python
Deep learning for molecules and materials book
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Jul 2, 2023 - Jupyter Notebook
⚗ 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 15, 2024 - 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 27, 2024 - Fortran
The Chemistry Development Kit
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Dec 17, 2024 - Java
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 28, 2024 - C++
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
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Jul 29, 2024 - JavaScript
Python wrapper for the PubChem PUG REST API.
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Apr 12, 2024 - Python
Python version of the amazing Reaction Mechanism Generator (RMG).
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Dec 22, 2024 - Python
Periodum: An Interactive, Open-Source Periodic Table!
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May 22, 2023 - Vue
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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Sep 18, 2024
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