Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools)
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A curated list of awesome Jupyter widget packages and projects for building interactive visualizations for Python code
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev
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A tutorial entitled "How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev" presented at SciPy 2023 in Austin, TX. This tutorial is hosted in a series of Jupyter Notebooks which can be accessed in the click of a button using Binder. See the README for more information.
Gaussian 16
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Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.
MDAnalysis - Python library for the analysis of molecular dynamics simulations
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MDAnalysis is a python based library of tools for the analysis of molecular dynamics simulations. It is able to read and write many popular simulation formats including CHARMM, LAMMPS, GROMACS, and AMBER and more. This link contains the documentation pages of all MDAnalysis functions and has links to tutorials using Jupyter Notebooks.
MOPAC
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MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry package used to compute molecular properties and structures by using approximations of the Schrödinger equation. This tutorial explains the process of using MOPAC for different forms of calculations.
DeepChem
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DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.