OpenChemistry/jupyter-examples

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Jupyter Notebook
Created almost 6 years ago
Updated about 3 years ago

OpenChemistry/jupyter-examples

OpenChemistry

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Provide some example JupyterLab notebooks showing off independent Open Chemistry components

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

tomviz

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

openchemistry

Supermodule containing submodules and external project to build all components

chemicaljson

Development of the Chemical JSON data representation

molequeue

Desktop integration of high performance computing resources

stempy

Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/

crystals

Crystallographic files of common materials, elements, oxides, for visualization in Avogadro

mongochem

Qt MongoDB desktop cheminformatics application - this project is no longer active

molecules

Common molecule fragments for visualization in Avogadro

mongochemserver

Server code for MongoChem chemical data

tomviz-superbuild

Superbuild to make packaging simpler for Tomviz

avogenerators

Python input file generators for Avogadro 2

mongochemclient

Web client code for the MongoChem project

oc-web-components

Web components supporting the Open Chemistry project

openchemistrypy

materialsdatabank

An information portal for 3D atomic electron tomography data

mongochemdeploy

Scripts to install/deploy the MongoChem server/web client

openqube

fragments

Molecular fragments and inorganic ligands for rapidly building structures

oremda

Open Reproducible Electron Microscopy Data Analysis

protocall

distiller

avogadrodata

Repository for support data used by the Open Chemistry projects (including Avogadro 2)

certbot-rancher

Images to use certbot in Rancher environment without elevated privileges.

jupyterlab_cjson

tomvizdocs

Tomviz documentation hosted on readthedocs.io

avogadro-ugm2018

Materials for the 2018 Avogadro Users Group Meeting

avogadro-commands

Example default command scripts for Avogadro 2

avogadro-cclib

Python script plugin to import files through cclib

tomviztutorial

Tutorial slides on the use of Tomviz

composition-plot

edp

A platform for the ingestion and management of experimental data.

tomvizweb

Tomviz web code supporting the Tomviz desktop application for web export of data

avogadro-i18n

Translations for Avogadro app and libraries

stemserver

Server code for 4D STEM visualization and data processing

VisItBridge

Copy of VisItBridge