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Open Chemistry

Open Chemistry

Introduction

The Open Chemistry project is a collection of open source, cross platform libraries and applications for the exploration, analysis and generation of chemical data. The project builds upon various efforts by collaborators and innovators in open chemistry such as the Blue Obelisk, Quixote and the associated projects. We aim to improve the state of the art, and facilitate the open exchange of ideas and exchange of chemical data leveraging the best technologies ranging from quantum chemistry codes, molecular dynamics, informatics and visualization.

This repository contains git submodules for the Open Chemistry projects: Avogadro, MoleQueue and MongoChem. It can be used to download all relevant source files as well as building many of the necessary dependencies. Please see the documentation in the submodules for more details about each project.

Kitware, Inc.

Installing

We provide nightly binaries built by our dashboards for Mac OS X and Windows. If you would like to build from source we recommend that you follow our building Open Chemistry guide that will take care of building most dependencies.

Contributing

Our project uses the standard GitHub pull request process for code review and integration. Please check our development guide for more details on developing and contributing to the project. The GitHub issue tracker can be used to report bugs, make feature requests, etc.

Our wiki is used to document features, flesh out designs and host other documentation. Our API is [documented using Doxygen][Doxygen] with updated documentation generated nightly. We have several mailing lists to coordinate development and to provide support.

Open Chemistry's Projects

3dmol.js icon 3dmol.js

WebGL accelerated JavaScript molecular graphics library

avogadroapp icon avogadroapp

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

avogadrodata icon avogadrodata

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

avogadrolibs icon avogadrolibs

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

certbot-rancher icon certbot-rancher

Images to use certbot in Rancher environment without elevated privileges.

codmolecules icon codmolecules

Molecular data files generated from the Crystallographic Open Database

crystals icon crystals

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

edp icon edp

A platform for the ingestion and management of experimental data.

fragments icon fragments

Molecular fragments and inorganic ligands for rapidly building structures

html-molecule icon html-molecule

Simple examples of using the Open Chemistry HTML molecule tags to visualize data statically

jupyter-examples icon jupyter-examples

Provide some example JupyterLab notebooks showing off independent Open Chemistry components

molecules icon molecules

Common molecule fragments for visualization in Avogadro

molequeue icon molequeue

Desktop integration of high performance computing resources

mongochem icon mongochem

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

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