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Traveling Miles Across the Internet InChI by InChI Antony Williams

Traveling Miles Across the Internet InChI by InChI Antony Williams. The InChI Resolver. InChI Resolver Beta Release. March 21 st 2009 http://inchis.chemspider.com. Resolve A Structure from a Text String.

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Traveling Miles Across the Internet InChI by InChI Antony Williams

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  1. Traveling Miles Across the Internet InChI by InChIAntony Williams

  2. The InChI Resolver Building a Structure Centric Community for Chemists

  3. InChI Resolver Beta Release March 21st 2009 http://inchis.chemspider.com Building a Structure Centric Community for Chemists

  4. Building a Structure Centric Community for Chemists

  5. Resolve A Structure from a Text String • Input a SMILES String, an InChIString or InChIKey (all forms accepted – StdInChIs, StdInChIKeys etc) Building a Structure Centric Community for Chemists

  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 Building a Structure Centric Community for Chemists

  7. Suppress Hydrogen Atoms Building a Structure Centric Community for Chemists

  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 Building a Structure Centric Community for Chemists

  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 Building a Structure Centric Community for Chemists

  10. Generate InChIs • Convert SMILES, molfiles, SDF, CML, or CDX to various flavors of InChI Building a Structure Centric Community for Chemists

  11. Draw a Structure Thanks Symyx! (Beta release) Building a Structure Centric Community for Chemists

  12. Resulting InChIs Building a Structure Centric Community for Chemists

  13. Various Settings of InChIs are Defined Building a Structure Centric Community for Chemists

  14. Web Services Are Available Building a Structure Centric Community for Chemists

  15. Resolved Structures Linked to ChemSpider When Related Data are Available Building a Structure Centric Community for Chemists

  16. ChemSpider Resources One Click Away Building a Structure Centric Community for Chemists

  17. Coming Soon…Linked Articles Building a Structure Centric Community for Chemists

  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 Building a Structure Centric Community for Chemists

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