The place for Open Access Computational Chemistry Research Results

Storage and tools to speed-up projects and share data

One module for each need

Find

Central point & search engine

Browse

Turn your results into Open Data

Create

Storage area and tools for daily work

Find

The Central Point of our network of repositories

Features:

  • Feeded by ioChem-BD distributed nodes whenever an 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

Watch it live on the top of this page

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 litle 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 permament 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

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...

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