(Q28133319)

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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

scientific article (publication date: 18 September 2012)

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scholarly article

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title

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI (English)

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main subject

International Chemical Identifier

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simplified molecular input line entry specification

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author

Noel O'Boyle

series ordinal

1

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language of work or name

English

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publication date

18 September 2012

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published in

Journal of Cheminformatics

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volume

4

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page(s)

22

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issue

1

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copyright license

Creative Commons Attribution 2.0 Generic

start time

18 September 2012

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April 2022 Public Data File from Crossref

copyright status

copyrighted

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April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-4-22

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cites work

InChI, the IUPAC International Chemical Identifier

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PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

20 March 2017

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

20 March 2017

Open Babel: An open chemical toolbox

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

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ChEMBL: a large-scale bioactivity database for drug discovery

1 reference

stated in

PubMed Central

reference URL

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retrieved

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Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

20 March 2017

yaInChI: modified InChI string scheme for line notation of chemical structures

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

29 September 2017

Collation and data-mining of literature bioactivity data for drug discovery

1 reference

stated in

PubMed Central

reference URL

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retrieved

29 September 2017

Modular Chemical Descriptor Language (MCDL): Stereochemical modules

1 reference

stated in

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reference URL

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retrieved

29 September 2017

SYBYL line notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries

1 reference

stated in

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reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3495655

retrieved

29 September 2017

Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information.

1 reference

stated in

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reference URL

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retrieved

21 January 2018

Tautomer identification and tautomer structure generation based on the InChI code.

1 reference

stated in

Crossref

reference URL

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retrieved

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A list of organic kryptoracemates

1 reference

stated in

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reference URL

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retrieved

27 November 2018

Modular Chemical Descriptor Language (MCDL): composition, connectivity, and supplementary modules

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/22989151

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00057A005

retrieved

11 September 2021

SMILES. 2. Algorithm for generation of unique SMILES notation

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-4-22

retrieved

31 October 2021

Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-4-22

retrieved

31 October 2021

SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation†

1 reference

stated in

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reference URL

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retrieved

31 October 2021

Identifiers

DOI

10.1186/1758-2946-4-22

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DBLP publication ID

journals/jcheminf/OBoyle12

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DBLP Dataset 2021-01-02

retrieved

28 January 2021

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ResearchGate publication ID

230878273

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(Q28133319)

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

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