#计算机科学#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.
#数据仓库#Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
翻译 - 开源量子化学–由Python驱动的C ++电子结构包
#Awesome#A curated list of Cheminformatics libraries and software.
#计算机科学#A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
翻译 - A PyTorch and TorchDrug based deep learning library for drug pair scoring.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
#计算机科学#Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
#计算机科学#Deep learning for molecules and materials book
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.
Python version of the amazing Reaction Mechanism Generator (RMG).
#计算机科学#AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
#Awesome#Curated list of known efforts in materials informatics, i.e. in modern materials science
