traveling miles across the internet inchi by inchi
DESCRIPTION
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.TRANSCRIPT
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Traveling Miles Across the Traveling Miles Across the Internet InChI by InChIInternet InChI by InChI
Antony WilliamsAntony Williams
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Building a Structure Centric Community for Chemists
The InChI ResolverThe InChI Resolver
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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
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Building a Structure Centric Community for Chemists
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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)
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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
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Building a Structure Centric Community for Chemists
Suppress Hydrogen AtomsSuppress Hydrogen Atoms
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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
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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
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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
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Building a Structure Centric Community for Chemists
Draw a Structure Draw a Structure Thanks Symyx! (Beta release)Thanks Symyx! (Beta release)
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Building a Structure Centric Community for Chemists
Resulting InChIsResulting InChIs
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Building a Structure Centric Community for Chemists
Various Settings of InChIs are Various Settings of InChIs are DefinedDefined
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Building a Structure Centric Community for Chemists
Web Services Are AvailableWeb Services Are Available
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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
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Building a Structure Centric Community for Chemists
ChemSpider Resources One Click ChemSpider Resources One Click AwayAway
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Building a Structure Centric Community for Chemists
Coming Soon…Linked ArticlesComing Soon…Linked Articles
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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