News & Notices
Organizations & People
Standing Committees
Divisions
Projects
Reports
Publications
Symposia
AMP
Links of Interest
Search the Site
Home Page
The IUPAC International Chemical Identifier (InChITM)
InChI takeup by software developers, database providers, and journal publishers > back to InChI index Software: 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): pubchem.ncbi.nlm.nih.gov/edit g. MDL: MDL draw www.mdl.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 a. SciTegic: http://www.scitegic.com 4. Structure file interconversion a. OpenBabel: http://sourceforge.net/projects/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: http://sourceforge.net/projects/jni-inchi e. Ninja - an InChI toolkit for Java http://sourceforge.net/projects/ninja f. Waters: www.waters.com top 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 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 www.alanwood.net/pesticides 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 http://remediation.wwpdb.org/downloads.html 20. Akos Screening Samples www.akosgmbh.de/AKosSamples 21. Chemical Synthesis Database www.chemsynthesis.com top 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/
> back to InChI index
Software:
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): pubchem.ncbi.nlm.nih.gov/edit g. MDL: MDL draw www.mdl.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
a. SciTegic: http://www.scitegic.com
4. Structure file interconversion
a. OpenBabel: http://sourceforge.net/projects/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: http://sourceforge.net/projects/jni-inchi e. Ninja - an InChI toolkit for Java http://sourceforge.net/projects/ninja f. Waters: www.waters.com
top
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 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 www.alanwood.net/pesticides 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 http://remediation.wwpdb.org/downloads.html 20. Akos Screening Samples www.akosgmbh.de/AKosSamples 21. Chemical Synthesis Database www.chemsynthesis.com
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 5 November 2008. Copyright ©1997- 2008 International Union of Pure and Applied Chemistry. Questions or comments about IUPAC, please contact, the Secretariat. Questions regarding the website, please contact Web Help.
