InChIKeys are available for approximately
310,000 structures
What
is an InChiKey ?
An InChiKey ( or 'hashed InChi' )
is a 25-character descriptor, which can be calculated from the
connectivity table of a molecule. The advantage of an InChiKey is its
compactness allowing for easy web-searches using the usual engines like
google, yahoo, msn
and many other.
How
to generate an InChiKey for a given structure ?
There are already some conversion
tools on the Internet available, alternatively
the software can be downloaded here.
Which
structures have been converted into InChiKeys ?
All structures from CSEARCH, SPECINFO
and NMRShiftDB
How
to search for an InChiKey ?
- Use your preferred
searche-engine - please be aware that indexing has started a few days
ago and is far away from being complete.
- Use directly the first 14
Bytes of the InChiKey ( the part BEFORE the hyphen ) and construct the
following URL:
http://nmrpredict.orc.univie.ac.at/inchikeysync/XXXXXXXXXXXXXX.html,
where 'XXXXXXXXXXXXXX' must be
substituted by the InChikey to be searched
Which
information is given on your resulting page ?
You find links to collections, where
CSEARCH, SPECINFO and NMRShiftDB data are available. The information is
sorted by nucleus - you immediately see, that e.g. for your query
molecule the C13-NMR and F19-NMR data are available, but no
P31-spectrum is within these collections.
CSEARCH
is an ongoing project, what's about upgrades to the InChiKey-page ?
The pages are based on data extracted
on November 7th, 2007 - updates can be expected in irregular intervals.
If you dont find a particluar entry on these pages, this DOES NOT tell
you, that the corresponding spectrum is not available ! It might be
already available within the internal collection used for database- and
software-development. It is intended to provide a mechanism for
automatic upgrade in order that the pages reflect the actual situation.
This mechanism is already in place since
December 12th, 2007 - therefore the InChIKey-pages will reflect the
actual situation within the CSEARCH-Project !
Page written by
Wolfgang(.)Robien(at)univie.ac.at
Page
written on: November 19th, 2007
Page
online since: November 19th, 2007
Page updated: December 12th, 2007