InChI Software Developers, Database Providers, and Journal Publishers

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

Software

Structure Drawing

CambridgeSoft: ChemDraw www.cambridgesoft.com
ChemAxon: Marvin www.chemaxon.com
BKChem: http://bkchem.zirael.org/inchi_en.html
CACTVS structure editor csed: www.xemistry.com/academic
PubChem Online Sketcher (based on CACTVS): pubchem.ncbi.nlm.nih.gov/edit
Symyx Software: Symyx Draw www.symyx.com
ACD Labs: ChemSketch www.acdlabs.com

Structure Search

IBM (internal project)
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)

Analysis software

SciTegic: http://www.scitegic.com

Structure file interconversion

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

Other software

World Wide Molecular Matrix: http://wwmm.ch.cam.ac.uk/gridsphere/gridsphere
CACTVS chemical scripting toolkit: www.xemistry.com/academic
InChImatic: http://inchimatic.com
Java Native Interface InChI Wrapper: http://sourceforge.net/projects/jni-inchi
Ninja – an InChI toolkit for Java http://sourceforge.net/projects/ninja
Waters: www.waters.com

Databases

NIST WebBook http://webbook.nist.gov
NIH PubChem http://pubchem.ncbi.nlm.nih.gov
NCI DTP http://cactus.nci.nih.gov/ncidb2
EPA – DSSTox www.epa.gov/nheerl/dsstox
UC-SF ZINC project http://blaster.docking.org/zinc
KEGG www.genome.ad.jp/kegg
ISI Web of Science http://portal.isiknowledge.com
Carcinogenic Potency http://potency.berkeley.edu/structure.html
ChEBI www.ebi.ac.uk/chebi
Wiley Registry of Mass Spectral Data http://www.wiley.com/WileyCDA/WileyTitle/productCd-047052037X.html
Prous Science Integrity http://integrity.prous.com/integrity/servlet/xmlxsl
FDA GeneTox and Chronic/subchronic Databases www.leadscope.com/fdadb_cat.php
Compendium of Pesticide Common Names www.alanwood.net/pesticides
ChemBank http://chembank.broad.harvard.edu
SPRESI http://infochem.de/en/products/spresiweb.shtml
Specs.net: www.specs.net
ChemSpider www.chemspider.com
CSEARCH NMR spectral database http://nmrpredict.orc.univie.ac.at/csearchlite/inchikey.htm
Protein Databank (PDB) Chemical Component Dictionary http://remediation.wwpdb.org/downloads.html
Akos Screening Samples www.akosgmbh.de/AKosSamples
Chemical Synthesis Database www.chemsynthesis.com
BioCyc www.biocyc.org
Golm Metabolome Database http://gmd.mpimp-golm.mpg.de/Default.aspx
ChED http://ched.ipac.ac.ru

Journal Publishers

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

Information resources

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