Integrated Scientific Computing and Information Technologies

The Computational Chemistry toolkit. From HPC clusters to the world in one click. What is ioChem-BD ioChem-BD relies in an unique software platform which is builded in a modular way to satisfy all the needs: data creation and curation, publishing, storage, indexing data and search engine services.
Modular architecture The services available in the repository are actually provided by different modules: Create, Browse and Find. Each one has different objectives in managing chemistry digital assets, and they both complement each other. While there exists one only Find, there are as many Create/Browse modules as nodes in the network.
Create module This web service is intended for use in private manner. It is fed with user files uploaded via a web browser or from any box running a Linux shell client, see Uploading Content into Create page. Features: Private interface, content accessed by user permission only Productivity-oriented GUI designed using the zKoss framework Automated document, data graph/chart generation: PDF files of supporting information reports, reaction energy profiles, etc... Search by keywords and administrative metadata Compact and intuitive design Publish user selected data to the companion Browse module The data is structured inside this module using projects and calculations, like folders and files inside a file system. Each calculation has to be enclosed inside a project, and a project can be on the root or enclosed inside another project as a subproject. Data organization is totally left to the user's own criteria.	Browse module This web service is intended for public access. It is fed with projects and calculations published from the Create module. The Browse module uses entities such are Community, Collection and Item to organize the information: Communities are the basis of hierarchy organization Collections are the end point where to publish elements Items are viewable digital assets. An item can be made of a single or a group of files, all of them related to the same calculation: input and output files, graphics, associated documents, and more...
We can make a direct correspondence of elements between Create and Browse organizational elements: It is up to ioChem-BD's system administrator to generate users , groups and communities where to publish content. Collections and items are automatically generated during the process of publication from the Create module.
Create module walktrough know More	Uploading to Create know More
Publish data to Browse know More	How to cite know More
Generating reports know More

The Computational Chemistry toolkit. From HPC clusters to the world in one click.

What is ioChem-BD

The Computational Chemistry toolkit.
From HPC clusters to the world in one click.