Open your research to the world
ioChem-BD - The Computational Chemistry Results Repository
Find service
The Central Point of our network of repositories
Features:
- Fed by ioChem-BD distributed nodes whenever a new item is published
- Advanced indexing of chemical data and metadata
- Very fast search engine implemented over Apache Solr and RDKit frameworks
- Search by chemical substructure similarity, chemical elements or any text term
Featured technologies
XML-CML
The Chemical Markup Language (CML) is used as the only internal data format. No unformatted nor style information is stored, just raw XML data ready to be further processed.
Jumbo-converters
ioChem-BD takes advantage of our own text-parsing library to convert data from plain text calculations files into CML. We use the same semantics as Jumbo-converters library but more efficiently.
Easy to Customize
With little programming knowledge (jumbo-converters, XSLT) users can customize new file types, define new data to be captured and how it should be visualized, add metadata, and much more.
Create module
Web Service/DesktopApp oriented to handle and manage your files in a daily basis
Features:
- Private storage area
- Compact and intuitive interface design
- Visualization tools
- Graph/chart generation,i.e., Reaction Energy Profiles, Orbitals, Spectra, etc ...
- Search by keywords, chemical substructure and metadata
- REST API interface enables remote interaction and processes automation
Linux shell
A Linux shell client activates specific commands that enable interacting with the Create module from the command line.
This tool is specially crafted to manage long unattended data operations by using simple shell scripts.
Browse module
DSpace based Repository for publishing data generated by the Create module
Features:
- DOIs and permanent storage for your published datasets
- Plain navigation across datasets collections
- Accessible end-points to third-party connectors REST API, RDF, OAI-PMH
- Facilitates content syndication, data replication and data harvesting
Institutions running ioChem-BD nodes
Companies
Public access
Private access
Institutional accounts at BSC public server
- Berry College
- Colorado State University
- CSC - IT Center for Science
- ETH Zurich
- First Mohammed University
- Hebrew University of Jerusalem
- Hunan Normal University
- Indian Institute of Technology, Delhi
- Institute of Chemical Research of Catalonia
- Irkutsk State University
- Lund University
- Memorial University of Newfoundland
- Norwegian University of Science and Technology (NTNU)
- Sastra University
- The University of Newcastle, Australia
- Universidad Autónoma de Nuevo León
- Universidad de Oviedo
- Universidad de Sevilla
- Universidade de São Paulo
- Universidade Federal Rural do Rio de Janeiro
- Université des Frère Mentouri Constantine
- Université Mohammed Premier
- Universitetet Oslo
- University of agriculture, Faidalabad, Pakistan
- University of Campinas
- University of Michigan
- University of Prince Edward Island
- University of Surrey
- Winston-Salem State University
- Yarmouk University
- More to come...
