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IUPAC InChI
  • Steve Heller & Steve Stein


  • November 2, 2006
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The IUPAC InChI is an Open Source project to uniquely represent chemical structures in both public and private databases.

The project was proposed in 2000, approved by IUPAC in 2002, and version 1 was released in 2005.
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Google & InChI

IUPAC would like to work with Google to have InChI’s properly indexed on the web and for users to be able to easily search for InChI’s using Google.

IUPAC wants to work with Google because google is a verb.
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he IUPAC International Chemical Identifier
(InChITM)
InChI takeup by software developers and database providers

Software:
1. Structure Drawing
a. ACD Labs: ChemSketch www.acdlabs.com
b. CambridgeSoft: ChemDraw www.cambridgesoft.com
c. ChemAxon: Marvin www.chemaxon.com
d. BK-Chem: http://bkchem.zirael.org/inchi_en.html
e. CACTVS structure editor csed: www.xemistry.com/academic
f. PubChem Online Sketcher (based on CACTVS):
pubchem.ncbi.nlm.nih.gov/edit
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2. Structure Search
a. IBM (internal project)
b. CACTVS structure search system www.xemistry.com/academic
(the technology behind PubChem structure search:
pubchem.ncbi.nlm.nih.gov/search and NCI's Chemical Structure Lookup Service: http://cactus.nci.nih.gov/cgi-bin/lookup/search)

3. Analysis software
a. SciTegic: http://www.scitegic.com
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4. Structure file interconversion
a. OpenBabel: http://openbabel.sourceforge.net/RELEASE.shtml
b. CACTVS system universal file converter csib: www.xemistry.com
c. Molecular Networks convert: http://mol-net.de/software/category/converting.html

5. Other software
a. World Wide Molecular Matrix: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere
b. CACTVS chemical scripting toolkit: www.xemistry.com/academic
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Databases:
1. NIST WebBook http://webbook.nist.gov
2. NIH PubChem http://pubchem.ncbi.nlm.nih.gov
3. NCI DTP http://cactus.nci.nih.gov/ncidb2/
4. EPA - DSSTox www.epa.gov/nheerl/dsstox/
5. UC-SF ZINC project http://blaster.docking.org/zinc/
6. KEGG www.genome.ad.jp/kegg/
7. ISI Web of Science http://portal.isiknowledge.com/
8. Carcinogenic Potency http://potency.berkeley.edu/structure.html
9. ChEBI www.ebi.ac.uk/chebi
10. Wiley Mass Spectra www.wiley.com/WileyCDA/Section/id-131370.html
11. Prous Science Integrity http://integrity.prous.com/integrity/servlet/xmlxsl/
12. FDA GeneTox and Chronic/subchronic Databases www.leadscope.com/fdadb_cat.php
13. Compendium of Pesticide Common Names
www.alanwood.net/pesticides
14. CambridgeSoft – Gateway database
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Information resources:

B. Kosata: www.inchi.info
P. Murray-Rust/N. Day: http://wwmm.ch.cam.ac.uk/inchifaq/



Scientific Journals:

Chemistry Central
Prous Science – Drugs of the Future
(Royal Society of Chemistry – in planning stage)
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The following websites provide the facility to generate InChIs:

www.acdlabs.com/download/chemsk.html
ACD/Labs' freely available structure-drawing program
ChemSketch includes the facility to generate InChIs from drawn structures.


pubchem.ncbi.nlm.nih.gov/edit/
PubChem Server Side Structure Editor v1.8 includes a facility for generating InChIs as you draw the structure.
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Conclusion/Summary:

Proposal

IUPAC and Google work together to develop a special one box leading to a User Interface (UI) specialized for Chemistry.