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Traveling Miles Across the Internet InChI by InChI

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This short Powerpoint presentation provides an overview of the InChI Resolver, an online system for resolving International Chemical Identifiers. This project is sponsored by the Royal Society of …

This short Powerpoint presentation provides an overview of the InChI Resolver, an online system for resolving International Chemical Identifiers. This project is sponsored by the Royal Society of Chemistry and is developed by ChemZoo, the same team who brought ChemSpider to the chemistry community.

Published in: Technology

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Transcript

  • 1. Traveling Miles Across the Internet InChI by InChI Antony Williams
  • 2. The InChI Resolver
  • 3. InChI Resolver Beta Release
    • March 21 st 2009
    • http://inchis.chemspider.com
  • 4.  
  • 5. Resolve A Structure from a Text String
    • Input a SMILES String, an InChIString or InChIKey (all forms accepted – StdInChIs, StdInChIKeys etc)
  • 6. Structure Provided
    • If a matching structure is found then it will be displayed with molecular properties, other identifiers and a link to ChemSpider to view other information
  • 7. Suppress Hydrogen Atoms
  • 8. Click on the 3D Tab to view in JMol
    • Display 3D, download molfile or SDF file and Zoom by clicking on the appropriate tab
  • 9. Find Structures With a Matching Skeleton
    • To find all structures based on skeleton paste the first part of the InChIKey into the Search Box
  • 10. Generate InChIs
    • Convert SMILES, molfiles, SDF, CML, or CDX to various flavors of InChI
  • 11. Draw a Structure Thanks Symyx! (Beta release)
  • 12. Resulting InChIs
  • 13. Various Settings of InChIs are Defined
  • 14. Web Services Are Available
  • 15. Resolved Structures Linked to ChemSpider When Related Data are Available
  • 16. ChemSpider Resources One Click Away
  • 17. Coming Soon…Linked Articles
  • 18. Future InChIKey Resolution
    • InChIKeys are hashes and cannot be reversed to structures
    • The deposition of InChIKeys ONLY without the structure itself is of course feasible
    • InChIKey resolution to DOIs, Internal database IDs and private collections is feasible