1196 Open source projects that are alternatives of or similar to Molecular Design Toolkit

A curated list of Python packages related to chemistry

HOOMD-blue example scripts.

Tensorflow + Molecules = TensorMol

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

NumFocus Academy - Matplotlib (beginner)

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Machine Learning Platform for Kubernetes (MLOps tools for experimentation and automation)

notebook files as source

Educational notebooks on quantitative finance, algorithmic trading, financial modelling and investment strategy

The hands-on NLTK tutorial for NLP in Python

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Kaggle을 처음 접하는 사람들을 위한 문서

Automated generation of tailored bioinformatics Jupyter Notebooks via a user interface.

jupyter notebook 的思维导图插件

GitHub Action that generates "Open In Colab" Badges for you

Examples using Clustergrammer2 to explore high-dimensional datasets.

A Jupyter widget for annotating images with bounding boxes

Collective variables module for molecular simulation and analysis programs

Ready-to-run Docker images containing Jupyter applications

R on Apache Spark (SparkR) tutorials for Big Data analysis and Machine Learning as IPython / Jupyter notebooks

Digital Signal Processing - Theory and Computational Examples

Coding assistance for JupyterLab (code navigation + hover suggestions + linters + autocompletion + rename) using Language Server Protocol

Docker environment for fast.ai Deep Learning Course 1 at http://course.fast.ai

A Jupyter kernel for Dyalog APL

Just a simple radare2 Jupyter kernel

PRML algorithms implemented in Python

A complete tutorial in python for Data Analysis and Machine Learning

The power of Chart.js with Python

Experiments with expanded ensembles to explore chemical space

Teaching Utility for Classical Atomistic Simulation.

A pytest plugin for regression testing and regenerating Jupyter Notebooks

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Musical Gestures Toolbox for Python

quantum-dynamics-hub.github.io/libra/index.html

A SageMath-based computing environment for binder

Monte Carlo and Molecular Dynamics Simulation Package

nbconflux converts Jupyter Notebooks to Atlassian Confluence pages

🌱 Starter kit for working with the EPIC-KITCHENS-55 dataset for action recognition or anticipation

In silico chemical library engine for high-accuracy chemical property prediction

Code, prompt and output hiding for Jupyter/IPython notebooks.

SchNetPack - Deep Neural Networks for Atomistic Systems

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Ways of doing Data Science Engineering and Machine Learning in R and Python

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

📘 The interactive computing suite for you! ✨

Data Science Notebook on a Classification Task, using sklearn and Tensorflow.

A minimal Jupyter Notebook UI for p5.js kernels running in the browser

eXternal OPTimizer

Jupyter magics and kernels for working with remote Spark clusters

Minimal Jupyter C kernel

Open source stochastic quantum chemistry

Public development project of the LAMMPS MD software package

Jupyter Interactive Notebook

A Jupyter notebook extension for geospatial visualization and analysis

Templates for jupyter notebooks

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

Embed visualizations and code from Observable notebooks in Jupyter

📚 Parameterize, execute, and analyze notebooks

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Quantum chemistry program executor and IO standardizer (QCSchema).