Traveling Miles Across the Internet InChI by InChI

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
Input a SMILES String, an InChIString or InChIKey (all forms accepted – StdInChIs, StdInChIKeys etc)

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

Suppress Hydrogen Atoms

Click on the 3D Tab to view in JMol
Display 3D, download molfile or SDF file and Zoom by clicking on the appropriate tab

Find Structures With a Matching Skeleton
To find all structures based on skeleton paste the first part of the InChIKey into the Search Box

Generate InChIs
Convert SMILES, molfiles, SDF, CML, or CDX to various flavors of InChI

Draw a Structure Thanks Symyx! (Beta release)

Resulting InChIs

Various Settings of InChIs are Defined

Web Services Are Available

Resolved Structures Linked to ChemSpider When Related Data are Available

ChemSpider Resources One Click Away

Coming Soon…Linked Articles

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

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Traveling Miles Across the Internet InChI by InChI

by Antony Williams, ChemConnector on Mar 21, 2009

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Traveling Miles Across the Internet InChI by InChI — Presentation Transcript