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OpenChemVault is a framework which can be used to setup a data repository of computational chemistry format log files and deploy a (public) server providing REST API and web interface to browse and view the documents in the repository, search/filter using parsed attributes available, add new files to the database, download a document’s data and instantly parse a log file with cclib just by uploading the file in browser.

The project makes use of cclib, 3Dmol.js, openbabel and is a flask-mongodb based framework.

Setup

• With Docker
• Using python virtual environment

User guide

• Setting it up
• Using the web interface
• API documentation

Developer's guide