Software Developers, Database Providers, and Journal Publishers

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

Software

  1. Structure Drawing
    1. CambridgeSoft: ChemDraw www.cambridgesoft.com
    2. ChemAxon: Marvin www.chemaxon.com
    3. BKChem: http://bkchem.zirael.org/inchi_en.html
    4. CACTVS structure editor csed: www.xemistry.com/academic
    5. PubChem Online Sketcher (based on CACTVS): pubchem.ncbi.nlm.nih.gov/edit
    6. Symyx Software: Symyx Draw www.symyx.com
    7. ACD Labs: ChemSketch www.acdlabs.com
  2. Structure Search
    1. IBM (internal project)
    2. 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
    1. SciTegic: http://www.scitegic.com
  4. Structure file interconversion
    1. OpenBabel: http://sourceforge.net/projects/openbabel/
    2. CACTVS system universal file converter csib: www.xemistry.com
    3. Molecular Networks convert: http://mol-net.de/software/category/converting.html
    4. ChemSpider InChI Web Services www.chemspider.com/InChI.asmx, Including InChIKeyToInChI, InChIKeyToMol, InChIToInChIKey, InChIToMol, InChIToSMILES, IsValidInChIKey, MolToInChI, MolToInChIKey, SMILESToInChI
  5. Other software
    1. World Wide Molecular Matrix: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere
    2. CACTVS chemical scripting toolkit: www.xemistry.com/academic
    3. InChImatic: http://inchimatic.com
    4. Java Native Interface InChI Wrapper: http://sourceforge.net/projects/jni-inchi
    5. Ninja - an InChI toolkit for Java http://sourceforge.net/projects/ninja
    6. Waters: www.waters.com

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
  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

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