building bridges for chemical information interoperability and the blue obelisk l.
Download
Skip this Video
Loading SlideShow in 5 Seconds..
Building bridges for chemical information Interoperability and the Blue Obelisk PowerPoint Presentation
Download Presentation
Building bridges for chemical information Interoperability and the Blue Obelisk

Loading in 2 Seconds...

play fullscreen
1 / 6

Building bridges for chemical information Interoperability and the Blue Obelisk - PowerPoint PPT Presentation


  • 145 Views
  • Uploaded on

Building bridges for chemical information Interoperability and the Blue Obelisk. Noel M. O’Boyle , et a lot of al. The Blue Obelisk is a group of people and projects with an interest in Open Data , Open Standards and/or Open Source in chemistry. http://blueobelisk.org .

loader
I am the owner, or an agent authorized to act on behalf of the owner, of the copyrighted work described.
capcha
Download Presentation

PowerPoint Slideshow about 'Building bridges for chemical information Interoperability and the Blue Obelisk' - rhett


An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -
Presentation Transcript
building bridges for chemical information interoperability and the blue obelisk

Building bridges for chemical informationInteroperability and the Blue Obelisk

Noel M. O’Boyle, et a lot of al

The Blue Obelisk is a group of people and projects with an interest in Open Data, Open Standards and/or Open Source in chemistry

http://blueobelisk.org

open babel interoperability of chemical file formats
Open BabelInteroperability of chemical file formats
  • Support for interconversion of 111 chemical file formats
    • Can read 82 formats
    • Can write 85 formats
chemical markup language exchange of chemical information
Chemical Markup LanguageExchange of chemical information
  • File format designed for exchange and storage of chemical information
  • It is XML
    • Extensible – can store application-specific information
    • No need to write a parser
cinfony interoperability of cheminformatics toolkits
CinfonyInteroperability of cheminformatics toolkits
  • Makes it easy to access different toolkits
    • Complementary features, different implementations of same features (e.g. 2D drawing)
  • Avoid vendor lock-in, balkanisation of field
  • Small and simple API:

mol = cdk.readstring(“smi”, “CC(=O)Cl”)

CDK

OpenBabel

cclib interoperability in computational chemistry
cclibInteroperability in computational chemistry
  • A set of parsers and algorithms for computational chemistry log files
    • ADF, Firefly, GAMESS-UK, Molpro, ORCA, among others
  • Provides a simple and standard interface to the results of computational chemistry calculations
  • Goal isto facilitate the implementation of algorithms that are not specific to a particular computational chemistry package
    • Population analysis, for example
slide6

Building bridges for chemical informationInteroperability and the Blue Obelisk

For more information, drop by the poster…

Development of Standards

OpenSMILES

Resurrecting chemistry from…

Papers OSCAR3

Images OSRA

IUPAC names OPSIN

Development of Shared Resources

Blue Obelisk Data Repository

Guidelines for Open Data

Panton Principles

Interested in participating?

http://blueobelisk.org