Release of InChI Version 1.02 beta; Introducing InChIKey
Release of InChI Version 1.02 beta; Introducing InChIKey
On 5 September 2007, IUPAC announced a new beta-release of its International Chemical Identifier (InChI) software. The Identifier is an open source, non-proprietary, unique, machine-readable structure-based identifier for chemical substances that may be used in printed and electronic data sources, providing an easier way to link diverse data and information compilations.
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The principal new features of this release is that it provides a fixed-length (25-character) condensed digital representation of the Identifier to be known as InChIKey. In particular, this key will:
facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines
allow development of a web-based InChI lookup service
permit an InChI representation to be stored in fixed-length fields
make chemical structure database indexing
easier
allow verification of InChI strings after network transmission
An example of InChI, with its InChIKey equivalent, is shown on page 19. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3 percent in 109, equivalent to a single collision in one of 75 databases of 109 compounds each.
Another new feature of this release is a restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows intermediate results to be checked, enabling easier testing and development of InChI-based applications.
The new release may be downloaded from the IUPAC website <www.iupac.org/inchi>. Users are encouraged to report their experiences, or problems, make comments, and request additional information by contacting the InChI project coordinator Alan McNaught, at <mcnaught@ntlworld.com>.
Page last modified 16 November 2007.
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Articles in the same Issue
- Masthead
- From the Editor
- Contents
- Why on Earth Be(come) an IUPAC Member?
- IUPAC in Torino, Italy
- Part I: Their Role in Society
- Nanotechnology–The New Chemistry
- For a Healthy Smile . . .
- Performance Materials: A Symposium and New Award
- 2008 IUPAC–Richter Prize in Medicinal Chemistry: Call for Nominations
- IUPAC to Support the International Chemistry Olympiad
- Standard Atomic Weights Revised
- Release of InChI Version 1.02 beta; Introducing InChIKey
- Chemical Risk Assessment Methodology
- A Tribute to Professor Aubrey D. Jenkins
- Errata
- Herding AnIMLs (no, it’s not a spelling mistake): Update on the IUPAC and ASTM Collaboration on Analytical Data Standards
- Multiple Uses of Chemicals: Clear Choices or Dodgy Deals?
- Establishing an East Asian Network for Organic Chemistry
- Critically Evaluated Rate Coefficients for Free-Radical Polymerization Part 6: Propagation Rate Coefficient of Methacrylic Acid in Aqueous Solution (IUPAC Technical Report)
- Explanatory Dictionary of Key Terms in Toxicology (IUPAC Recommendations 2007)
- Quantities, Units, and Symbols in Physical Chemistry: 3rd edition
- Natural Product Chemistry at a Glance
- Macromolecules for a Sustainable, Safe, and Healthy World
- Provisional Recommendations
- Molecules that Matter
- Environmental Technology and Renewable Energy
- Data Mining
- Thermophysical Properties
- Luminescence Spectrometry
- Green Chemistry
- Mark Your Calendar
- Index for 2007
Articles in the same Issue
- Masthead
- From the Editor
- Contents
- Why on Earth Be(come) an IUPAC Member?
- IUPAC in Torino, Italy
- Part I: Their Role in Society
- Nanotechnology–The New Chemistry
- For a Healthy Smile . . .
- Performance Materials: A Symposium and New Award
- 2008 IUPAC–Richter Prize in Medicinal Chemistry: Call for Nominations
- IUPAC to Support the International Chemistry Olympiad
- Standard Atomic Weights Revised
- Release of InChI Version 1.02 beta; Introducing InChIKey
- Chemical Risk Assessment Methodology
- A Tribute to Professor Aubrey D. Jenkins
- Errata
- Herding AnIMLs (no, it’s not a spelling mistake): Update on the IUPAC and ASTM Collaboration on Analytical Data Standards
- Multiple Uses of Chemicals: Clear Choices or Dodgy Deals?
- Establishing an East Asian Network for Organic Chemistry
- Critically Evaluated Rate Coefficients for Free-Radical Polymerization Part 6: Propagation Rate Coefficient of Methacrylic Acid in Aqueous Solution (IUPAC Technical Report)
- Explanatory Dictionary of Key Terms in Toxicology (IUPAC Recommendations 2007)
- Quantities, Units, and Symbols in Physical Chemistry: 3rd edition
- Natural Product Chemistry at a Glance
- Macromolecules for a Sustainable, Safe, and Healthy World
- Provisional Recommendations
- Molecules that Matter
- Environmental Technology and Renewable Energy
- Data Mining
- Thermophysical Properties
- Luminescence Spectrometry
- Green Chemistry
- Mark Your Calendar
- Index for 2007
