InChI, the IUPAC International Chemical Identifier

IUPAC - International Union of Pure and Applied Chemistry: Home. [ http://www.iupac.org/ ]

National Institute of Standards and Technology. [ http://www.nist.gov/ ]

InChI Trust: Home. [ http://www.inchi-trust.org/ ]

Heller S, McNaught A, Stein S, Tchekhovskoi D, Pletnev I. InChI - the worldwide chemical structure identifier standard. J Cheminformatics. 2013;5:7.

Stein S, Heller S, Tchekhovskoi D, Pletnev I. IUPAC International Chemical Identifier (InChI) InChI version 1, software version 1.04 (2011) Technical Manual. [ http://www.inchi-trust.org/download/104/InChI_TechMan.pdf ]

InChI Trust: Downloads. [ http://www.inchi-trust.org/downloads/ ]

IUPAC Gold Book - chemical substance. [ http://goldbook.iupac.org/C01039.html ]

Lawson AJ, Swienty-Busch J, Géoui T, Evans D. The Making of Reaxys - Towards Unobstructed Access to Relevant Chemistry Information. In: The Future of the History of Chemical Information. Volume 1164. Washington, DC, USA: American Chemical Society; 2014. p. 127–48. [ACS Symposium Series, vol. 1164].

CAS REGISTRY and CAS RN FAQs. [ http://www.cas.org/content/chemical-substances/faqs ]

EC Inventory - ECHA. [ http://echa.europa.eu/in/information-on-chemicals/ec-inventory ]

PubChem Help. [ https://pubchem.ncbi.nlm.nih.gov/help.html ]

ChEMBL. [ https://www.ebi.ac.uk/chembl/ ]

ChemSpider | Search and share chemistry. [ http://www.chemspider.com/ ]

Palytoxin - PubChem. [ https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=11105289 ]

Wiswesser WJ. How the WLN began in 1949 and how it might be in 1999. J Chem Inf Comput Sci. 1982;22:88–93.

Weininger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci. 1988;28:31–6.

Weininger D, Weininger A, Weininger JL. SMILES. 2. Algorithm for generation of unique SMILES notation. J Chem Inf Comput Sci. 1989;29:97–101.

Ash S, Cline MA, Homer RW, Hurst T, Smith GB. SYBYL Line Notation (SLN): a versatile language for chemical structure representation†. J Chem Inf Comput Sci. 1997;37:71–9.

Homer RW, Swanson J, Jilek RJ, Hurst T, Clark RD. SYBYL Line Notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries. J Chem Inf Model. 2008;48:2294–307.

Warr WA. Representation of chemical structures. Wiley Interdiscip Rev Comput Mol Sci. 2011;1:557–79.

Dalby A, Nourse JG, Hounshell WD, Gushurst AKI, Grier DL, Leland BA, et al. Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J Chem Inf Comput Sci. 1992;32:244–55.

O’Boyle N. Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI. J Cheminformatics. 2012;4:22.

McNaught AD. The IUPAC International Chemical Identifier: InChl — a new standard for molecular informatics. Chem Int. 2006;28:12–4.

Heller SR, McNaught AD. The IUPAC International Chemical Identifier - (InChI). Chem Int. 2009;31:7–9.

Rovner SL. Chemical “Naming” method unveiled. Chem Eng News Archive. 2005;83:39–40.

Heller SR, McNaught AD. Representation of Chemical Structures with the IUPAC International Chemical Identifier. In: CRC Handbook of Chemsitry & Physics, 93rd Edition. Boca Raton, FL, USA: CRC Press; 2012:2:27–2:28.

McNaught AD, Heller SR. The IUPAC Chemical Identifier (InChI). In: Leigh J, editor. Principles of Chemical Nomenclature - A Guide to IUPAC Recommendations 2011 Edition. Cambridge, UK: Royal Society of Chemistry; 2011. p. 190–96.

Muller P. Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994). Pure Appl Chem. 2009;66:1077–184.

InChIs. [ http://www.chemspider.com/inchi-resolver/ ]

NCI/CADD Chemical Identifier Resolver. [ http://cactus.nci.nih.gov/chemical/structure ]

Chambers J, Davies M, Gaulton A, Hersey A, Velankar S, Petryszak R, et al. UniChem: a unified chemical structure cross-referencing and identifier tracking system. J Cheminformatics. 2013;5:3.

UniChem Web services API. [ https://www.ebi.ac.uk/unichem/info/webservices ]

IUPAC International Chemical Identifier (InChI) Programs InChI version 1, software version 1.04 (September 2011) User’s Guide. [ http://www.inchi-trust.org/download/104/InChI_UserGuide.pdf ]

Lin SK, Patiny L, Yerin A, Wisniewski JL, Testa B. One-wedge convention for stereochemical representations. Enantiomer. 2000;5:571–83.

Kocay W, Stone D. An algorithm for balanced flows. J Comb Math Comb Comput. 1995;19:3–31.

Mockus J, Stobaugh RE. The chemical abstracts service chemical registry system. VII. Tautomerism and alternating bonds. J Chem Inf Comput Sci. 1980;20:18–22.

McKay BD. Practical Graph Isomorphism. Congressus Numerantium. 1981;30:45–87.

PDF file with scanned paper “McKay, B. D.: Practical Graph Isomorphism. Congressus Numerantium 1981, 30:45–87”. [ http://cs.anu.edu.au/~bdm/papers/pgi.pdf ]

Hartke SG, Radcliffe A. McKay’s canonical graph labeling algorithm. In: Communicating Mathematics, Contemporary Mathematics, vol. 479. Providence RI, USA: American Mathematical Society; 2009.

Butler G (Ed). Backtrack search. In: Fundamental Algorithms for Permutation Groups. Springer Berlin Heidelberg; 1991. p. 98–116. [Lecture Notes in Computer Science, vol. 559]

Agarwal KK, Gelernter HL. A computer-oriented linear canonical notational system for the representation of organic structures with stereochemistry. J Chem Inf Comput Sci. 1994;34:463–79.

Federal Information Processing Standards Publication 180–2 (+ Change Notice to include SHA-224). [ http://csrc.nist.gov/publications/fips/fips180-2/fips180-2withchangenotice.pdf ] 2002.

Pletnev I, Erin A, McNaught A, Blinov K, Tchekhovskoi D, Heller S. InChIKey collision resistance: an experimental testing. J Cheminformatics. 2012;4:39.

IUPAC International Chemical Identifier (InChI) InChI version 1, software version 1.04 (September 2011) API Reference. [ http://www.inchi-trust.org/download/104/InChI_API_Reference.pdf ]

IUPAC/InChI-Trust InChI Licence No. 1.0. [ http://www.inchi-trust.org/download/104/LICENCE.pdf ]