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New InChI Software Release

Published/Copyright: April 25, 2017
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Chemistry International
From the journal Chemistry International Volume 39 Issue 2

Abstract

The latest version of the InChI software, v1.05, has been released and is now available from http://www.inchi-trust.org/downloads/

In this version, the following features were added:

  1. Support for chemical element numbers 113-118

  2. Experimental support of InChI/InChIKey for simple regular single-strand polymers

  3. Experimental support of large molecules containing up to 32767 atoms

  4. Ability to read necessary for large molecules input files in Molfile V3000 format

  5. Provisional support for extended features of Molfile V3000

  6. Updated InChI API Library, including a novel API procedure for directconversion of Molfile input to InChI and a whole new set of API procedures for both low and high-level operations (InChI extensible interface, IXA)

  7. Revised source code to ensure multi-thread execution safety ofthe InChI Library; several minor bugfixes/changes were made, and several convenience optionswere added to the inchi-1 executable.

The release is the first update since 2011 and the extended functionality is based on the outputs of IUPAC working groups.

While InChI provides a unique descriptor of molecular structures, the Reaction-InChI (RInChI) extends this idea towards reactions. Prototype versions of the RInChI have been available since 2011 (Grethe, Goodman and Allen, Journal of Cheminformatics 2013, 5, 45. DOI: 10.1186/1758-2946-5-45). The first official release (RInChI-V1.00) is also now available for download. This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data.

Interested in learning more about InChI?

Consider attending the 2017 InChI meeting, 16-18 August 2017, in Bethesda, MD, USA. See more at https://iupac.org/event/chemical-identifier/

http://www.inchi-trust.org/

Online erschienen: 2017-4-25
Erschienen im Druck: 2017-4-25

©2017 by Walter de Gruyter Berlin/Boston

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  1. Masthead - Full issue pdf
  2. From the Editorial Board
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  4. The First IUPAC World Chemistry Congress with a Latin Flavor
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  7. IUPAC Facilitating Chemistry Data Exchange in the Digital Era
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  11. Awardees of the IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering
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  13. The Franzosini Award of 2016
  14. A Global Approach to the Gender Gap in Mathematical and Natural Sciences: How to Measure It, How to Reduce It?
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  16. Project Place
  17. Database on Molecular Compositions of Natural Organic Matter and Humic Substances as Measured by High Resolution Mass Spectrometry
  18. Integrating Green Chemistry and Socio-Sustainability in Higher Education: Successful Experiences Contributing to Transform Our World
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  25. Making an ImPACt
  26. Isotope-Abundance Variations and Atomic Weights of Selected Elements: 2016 (IUPAC Technical Report)
  27. Names and Symbols of the Elements with Atomic Numbers 113, 115, 117 and 118 (IUPAC Recommendations 2016)
  28. On the Naming of Recently Discovered Chemical Elements—the 2016 Experience
  29. IUPAC Provisional Recommendations
  30. Terminology of Bioanalytical Methods
  31. Nomenclature and Terminology for Dendrimers with Regular Dendrons and for Hyperbranched Polymers
  32. Definition of the Mole
  33. Terminology of Separation Methods
  34. NOTeS
  35. IUPAC Standards and Recommendations
  36. Conference Call
  37. Chemical Industry of Sustainable Development
  38. Bioinspired and Biobased Chemistry & Materials
  39. International Carbohydrate Symposium
  40. Validation of Test Methods, Human Errors and Measurement Uncertainty of Results
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  45. Global Challenges and Data-Driven Science
  46. Mark Your Calendar
https://doi.org/10.1515/ci-2017-0212

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. From the Editorial Board
  3. Contents
  4. The First IUPAC World Chemistry Congress with a Latin Flavor
  5. Features
  6. IYCN: A Journey That Has Just Begun
  7. IUPAC Facilitating Chemistry Data Exchange in the Digital Era
  8. Nanomaterials—On the Brink of Revolution? Or the Endless Pursuit of Something Unattainable?
  9. Hero Worship in Words: Imitating the Grand Style of R. B. Woodward
  10. IUPAC Wire
  11. Awardees of the IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering
  12. Neil Garg is the Recipient of the 2016 Thieme–IUPAC Prize
  13. The Franzosini Award of 2016
  14. A Global Approach to the Gender Gap in Mathematical and Natural Sciences: How to Measure It, How to Reduce It?
  15. New InChI Software Release
  16. Project Place
  17. Database on Molecular Compositions of Natural Organic Matter and Humic Substances as Measured by High Resolution Mass Spectrometry
  18. Integrating Green Chemistry and Socio-Sustainability in Higher Education: Successful Experiences Contributing to Transform Our World
  19. NUTRIAGEING: Combining Chemistry, Cooking, and Agriculture
  20. Safety Training Program
  21. The Silver Book and the NPU Format for Clinical Laboratory Science Reports Regarding Properties, Units, and Symbols
  22. Bookworm
  23. Engineered Nanoparticles and the Environment: Biophysicochemical Processes and Toxicity
  24. Compendium of Terminology and Nomenclature of Properties in Clinical Laboratory Sciences
  25. Making an ImPACt
  26. Isotope-Abundance Variations and Atomic Weights of Selected Elements: 2016 (IUPAC Technical Report)
  27. Names and Symbols of the Elements with Atomic Numbers 113, 115, 117 and 118 (IUPAC Recommendations 2016)
  28. On the Naming of Recently Discovered Chemical Elements—the 2016 Experience
  29. IUPAC Provisional Recommendations
  30. Terminology of Bioanalytical Methods
  31. Nomenclature and Terminology for Dendrimers with Regular Dendrons and for Hyperbranched Polymers
  32. Definition of the Mole
  33. Terminology of Separation Methods
  34. NOTeS
  35. IUPAC Standards and Recommendations
  36. Conference Call
  37. Chemical Industry of Sustainable Development
  38. Bioinspired and Biobased Chemistry & Materials
  39. International Carbohydrate Symposium
  40. Validation of Test Methods, Human Errors and Measurement Uncertainty of Results
  41. Where 2B & Y
  42. Chemistry in a Multidisciplinary, Interdisciplinary World
  43. Trace Elements Analysis of Environmental Samples with X-rays
  44. Ionic Polymerization
  45. Global Challenges and Data-Driven Science
  46. Mark Your Calendar
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