2,621 results for “topic:chemistry”
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)
Web-based molecule sketcher
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Deep learning for molecules and materials book
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
⚗ A package useful for chemistry written in Python
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
NWChem: Open Source High-Performance Computational Chemistry
The Chemistry Development Kit
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
Python version of the amazing Reaction Mechanism Generator (RMG).
Curated list of known efforts in materials informatics, i.e. in modern materials science
Python wrapper for the PubChem PUG REST API.
Diagrams of concepts in physics/chemistry/ML
Official Python client for accessing ChEMBL API
Curses based ASCII molecule viewer for terminals.
Periodum: An Interactive, Open-Source Periodic Table!
A C++ library for efficient tensor network calculations
overview of datasets for ML in chemistry
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Universal cheminformatics toolkit, utilities and database search tools
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.