Traveling Miles Across the Internet InChI by InChI Antony Williams

Traveling Miles Across the Traveling Miles Across the Internet InChI by InChIInternet InChI by InChI

Antony WilliamsAntony Williams

Building a Structure Centric Community for Chemists

The InChI ResolverThe InChI Resolver

Building a Structure Centric Community for Chemists

InChI Resolver Beta ReleaseInChI Resolver Beta Release

March 21March 21stst 2009 2009

http://inchis.chemspider.chttp://inchis.chemspider.comom

Building a Structure Centric Community for Chemists

Building a Structure Centric Community for Chemists

Resolve A Structure from a Resolve A Structure from a Text StringText String

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

Building a Structure Centric Community for Chemists

Structure ProvidedStructure Provided

If a matching structure is found then it If a matching structure is found then it will be displayed with molecular will be displayed with molecular properties, other identifiers and a link to properties, other identifiers and a link to ChemSpider to view other informationChemSpider to view other information

Building a Structure Centric Community for Chemists

Suppress Hydrogen AtomsSuppress Hydrogen Atoms

Building a Structure Centric Community for Chemists

Click on the 3D Tab to view in Click on the 3D Tab to view in JMol JMol

Display 3D, download molfile or SDF file Display 3D, download molfile or SDF file and Zoom by clicking on the appropriate and Zoom by clicking on the appropriate tabtab

Building a Structure Centric Community for Chemists

Find Structures With a Matching Find Structures With a Matching Skeleton Skeleton

To find all structures based on skeleton To find all structures based on skeleton paste the first part of the InChIKey into paste the first part of the InChIKey into the Search Boxthe Search Box

Building a Structure Centric Community for Chemists

Generate InChIsGenerate InChIs

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

Building a Structure Centric Community for Chemists

Draw a Structure Draw a Structure Thanks Symyx! (Beta release)Thanks Symyx! (Beta release)

Building a Structure Centric Community for Chemists

Resulting InChIsResulting InChIs

Building a Structure Centric Community for Chemists

Various Settings of InChIs are Various Settings of InChIs are DefinedDefined

Building a Structure Centric Community for Chemists

Web Services Are AvailableWeb Services Are Available

Building a Structure Centric Community for Chemists

Resolved Structures Linked to Resolved Structures Linked to ChemSpider When Related Data ChemSpider When Related Data

are Availableare Available

Building a Structure Centric Community for Chemists

ChemSpider Resources One Click ChemSpider Resources One Click AwayAway

Building a Structure Centric Community for Chemists

Coming Soon…Linked ArticlesComing Soon…Linked Articles

Building a Structure Centric Community for Chemists

Future InChIKey ResolutionFuture InChIKey Resolution

InChIKeys are hashes and cannot be InChIKeys are hashes and cannot be reversed to structuresreversed to structures

The deposition of InChIKeys ONLY The deposition of InChIKeys ONLY without the structure itself is of course without the structure itself is of course feasiblefeasible

InChIKey resolution to DOIs, Internal InChIKey resolution to DOIs, Internal database IDs and private collections is database IDs and private collections is feasiblefeasible