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Chemistry
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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.
Message Passing Neural Networks for Molecule Property Prediction
A library of free open source icons for science illustrations in biology and chemistry
A curated list of Python packages related to chemistry
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A curated list of Cheminformatics libraries and software.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Deep learning for molecules and materials book
Web-based molecule sketcher
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
NWChem: Open Source High-Performance Computational Chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
Curated list of known efforts in materials informatics, i.e. in modern materials science