Traveling Miles Across the Internet InChI by InChI

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Information about Traveling Miles Across the Internet InChI by InChI

Published on March 22, 2009

Author: AntonyWilliams

Source: slideshare.net

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.

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

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)

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

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

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

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

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

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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