Files used in TMP Chem videos on computational chemistry
NWChem: Open Source High-Performance Computational Chemistry
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A primer on software development best practices for computational chemistry
Descriptor computation(chemistry) and (optional) storage for machine learning
AI-enhanced computational chemistry
Computational Chemistry
DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
JupyterLab computational environment.
翻译 - JupyterLab计算环境。
Benchmarks for generative chemistry
C++ Programming Tutorial in Chemistry
computational origami library
