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Going a mile InChI by InChI   Enabling online chemistry at ChemSpider Antony Williams
Languages of Chemistry
ChemSpider 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Statistics and Connections ,[object Object],[object Object],[object Object],[object Object]
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Searching ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
InChIKey Searches Work
Depositions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Chemistry Papers ,[object Object]
Structures in Chemistry Papers
Aesthetics vs Machine Readable ,[object Object]
InChI Representation
InChI’fication of Articles ,[object Object],[object Object],[object Object]
Cleaning Structures
Converting InChIs to Structures Bacitracin A ,[object Object],[object Object]
 
Converting InChIs to Structures ,[object Object]
Auxinfo – Who Uses It? Who Converts It? ,[object Object]
Who Has Responsibility?  ,[object Object],[object Object],[object Object],[object Object]
A Lot of Variability in InChIs ,[object Object]
InChIs for Taxol
Taxol ,[object Object],[object Object],[object Object],[object Object]
InChIKeys for Taxol ,[object Object],[object Object],[object Object],[object Object],[object Object]
Does one stereocenter matter? ,[object Object]
InChIStrings Hash to InChIKeys
The InChI Resolver
HVYWMOMLDIMFJA-DPAQBDIFSA-N
 
Resolve-It
Resolve-It
Pretty-It
JMol-It, Download-It and Zoom-It
Kind-of-Resolve-It
Generate-It
Draw-It : Thanks Symyx (Beta release)
Generate-It
All Flavors
Serve Up Services
And Once It’s Resolved…
Out to ChemSpider…and its resources
COMING: InChI Resolver to DOIs
Full Text-Based Literature Searching to DOIs Including Citations Now
When Structures are “Connected”
When Structures are “Connected”
ChemSpider Everywhere ,[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider Everywhere Embed Functionality (like YouTube)
ChemSpider Everywhere www.spectralgame.com
ChemSpider Everywhere Crowdsourced Curation of Spectra
ChemSpider Everywhere RSC Compounds
ChemSpider Everywhere Nature Chemistry ,[object Object]
ChemSpider Everywhere ChemMobi
Structure RSS Feeds with InChIs
InChIs are Incomplete ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Progressing InChI ,[object Object],[object Object],[object Object]
Conclusions ,[object Object],[object Object]
Acknowledgments ,[object Object],[object Object],[object Object],[object Object]

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Going a mile InChI by InChI : Enabling online chemistry at ChemSpider