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 The IUPAC International Chemical Identifier

InChI takeup by software developers, database providers, and journal publishers

> back to InChI index


1. Structure Drawing

a. ACD Labs: ChemSketch www.acdlabs.com
b. CambridgeSoft: ChemDraw www.cambridgesoft.com
c. ChemAxon: Marvin www.chemaxon.com
d. BKChem: http://bkchem.zirael.org/inchi_en.html
e. CACTVS structure editor csed: www.xemistry.com/academic
f. PubChem Online Sketcher (based on CACTVS):
g. Symyx Software: Symyx Draw www.symyx.com

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

4. Structure file interconversion

a. OpenBabel:
b. CACTVS system universal file converter csib: www.xemistry.com
c. Molecular Networks convert: http://mol-net.de/software/category/converting.html
d. ChemSpider InChI Web Services www.chemspider.com/InChI.asmx
Including InChIKeyToInChI, InChIKeyToMol, InChIToInChIKey, InChIToMol, InChIToSMILES, IsValidInChIKey, MolToInChI, MolToInChIKey, SMILESToInChI

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
c. InChImatic: http://inchimatic.com
d. Java Native Interface InChI Wrapper:
e. Ninja - an InChI toolkit for Java http://sourceforge.net/projects/ninja
f. Waters: www.waters.com



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 Registry of Mass Spectral Data www.wiley.com
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
14. ChemBank http://chembank.broad.harvard.edu
15. SPRESI http://infochem.de/en/products/spresiweb.shtml
16. Specs.net: www.specs.net
17. ChemSpider www.chemspider.com
18. CSEARCH NMR spectral database http://nmrpredict.orc.univie.ac.at/csearchlite/inchikey.htm
19. Protein Databank (PDB) Chemical Component Dictionary
20. Akos Screening Samples
21. Chemical Synthesis Database
22. BioCyc www.biocyc.org
23. Golm Metabolome Database http://gmd.mpimp-golm.mpg.de/Default.aspx


Journal Publishers:

1. Royal Society of Chemistry www.rsc.org/Publishing/Journals/ProjectProspect/
2. Prous Science - Drugs of the Future
3. BioMed Central - Chemistry Central www.chemistrycentral.com


Information resources:

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


Page last modified 6 May 2010.
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