InChI for Newbies
The IUPAC International Chemical Indentifier (InChI) provides an open system for converting molecular representations into strings of text. Because text processing is one of the things computers do very well, InChI serves as an important link between chemistry and computer science.
Unfortunately, the InChI documentation is rather scattered. To help remedy this problem, I have selected some links to Depth-First articles discussing InChI. These articles span a wide range of perspectives. They have been divided into categories for easier navigation, although many contain information that any user of InChI could find useful.
InChI in Context
- Interconvert Almost Any SMILES and InChI with Ruby Open Babel The risk-free way to test InChI.
- Eleven Qualities of the Perfect Line Notation for the Web Whatever limitations it may have, designing InChI was no easy task.
- How to Find Chemical Information on the Internet: Why Open Source, Open Access and Open Data Matter InChI is also part of the process.
- Thirty-Two Free Chemistry Databases Many of them use InChI already.
- The Automatic Encoding of Chemical Structures Why InChI needs to be heard but not seen.
- Debabelization Why InChI probably isn't the last line notation you'll ever need.
- 107 Years of Line Formula Notations 1861-1968 InChI is the latest in a long …ummm… line of indexing systems.
- Everything Old is New Again: Wiswesser Line Notation (WLN) The early roots of InChI.
- Hacking ChemSpider: Query by SMILES and InChI with Ruby The easy way to mash-up ChemSpider.
- Decoding InChIs: An Introduction to Ninja Putting InChI together again.
- From InChI to Image with Ruby Open Babel and Ruby CDK Inscrutable InChIs got you down? Visualize them in color!
- Decoding InChIs with Rino Instructive, but no longer recommended.
- Taking a SWIG of InChI It may leave a doozy of a hangover, but it'll cure what ails ya.
- InChI Canonization Algorithm More detail than you probably wanted to know.
InChI and the Web
- My InChI Runneth Over Why InChI makes grown Web designers cry.
- Hashing InChIs One-way ticket to Web harmony.
- Why the Web Isn't Ready for Chemistry Still!?
- InChI Spam Remember when Spam was funny?
- The Chemically-Aware Web: Are We There Yet? Google and InChI don't always mix.
- Google for Molecules with InChIMatic Title says it all.
- Building the Chemically-Aware Web: TotallySynthetic and InChIMatic Hey, this thing is useful for something!
- Googling for Molecules with InChIMatic and Firefly A comfortable editor for structure searching the Web.
- Open Notebook Science Using InChIMatic One way to use InChI in Open Science
- Anatomy of a Cheminformatics Web Application: InChIMatic It's never been so easy to build software for chemists.
Please feel free to link to your favorite InChI resource in the comments section.