Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 16:41, 30 July 2020

Revision as of 15:37, 26 September 2020

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{{Reflist|33em}}

== External links ==

{{external links|date=September 2012}}

* [http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html "SMILES – A Simplified Chemical Language"]

* [http://www.opensmiles.org The OpenSMILES home page]

* [http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html "SMARTS – SMILES Extension"]

* [http://www.daylight.com/dayhtml_tutorials/languages/smiles/index.html Daylight SMILES tutorial]

* [http://www.dalkescientific.com/writings/diary/archive/2004/01/05/tokens.html Parsing SMILES]

=== SMILES related software utilities ===

* [[National Institutes of Health|NIH]] online services

** [https://cactus.nci.nih.gov/chemical/structure NCI/CADD Chemical Identifier Resolver] – resolves or generates SMILES from chemical names, CAS Registry Numbers, InChI/InChIKey and many other chemical structure file formats

** [https://cactus.nci.nih.gov/gifcreator/ GIF/PNG-Creator] for 2D Plots of Chemical Structures

** [https://pubchem.ncbi.nlm.nih.gov/edit/index.html PubChem server side structure editor] – online molecule editor

** [https://cactus.nci.nih.gov/translate/ NCI/CADD Online SMILES Translator and Structure File Generator] – [[JSME Molecule Editor|JSME]] online molecule editor that generates SMILES/SMARTS; [http://peter-ertl.com/jsme/ source code] (BSD license).

* [[ChemAxon]] utilities, mostly Java-based, some with free personal use

** [http://cdb.ics.uci.edu/cgibin/Smi2DepictWeb.py Smi2DepictWeb] - Translate a SMILES formula into graphics with Marvin, hosted by [[UC Irvine]] (other online tools available on [http://cdb.ics.uci.edu/ the same site])

** [https://chemaxon.com/products/marvin Marvin] – chemical editor/viewer and SMILES generator/converter ([https://web.archive.org/web/20071107150216/http://www.chemaxon.com/product/live_examples.html previous version])

** [https://chemaxon.com/products/instant-jchem Instant JChem] – desktop application for storing/generating/converting/visualizing/searching SMILES structures, particularly batch processing ([https://web.archive.org/web/20071112191748/http://www.chemaxon.com/product/ijc.html previous version])

** other tools and third-party integration; [https://chemaxon.com/products full list]

* [[OELib]] and descendants ([http://openbabel.org/ Open Babel] etc.; see also "[[#see also]]")

** [http://www.hungry.com/~alves/smormoed/ Smormo-Ed] – a FOSS molecule editor which can read and write SMILES; has [[Gtk+]] and [[HTML5]] frontends

* [https://web.archive.org/web/20070914100359/http://www.chembiogrid.org/cheminfo/smi23d/ smi23d] – 3D Coordinate Generation; [https://sourceforge.net/p/cicc-grid/code/HEAD/tree/cicc-grid/smi23d/ source code archive]

* [http://www.acdlabs.com/download/chemsk.html ACD/ChemSketch]

* [http://inchi.info/ InChI.info] – an unofficial InChI website featuring on-line converter from InChI and SMILES to molecular drawings, based on [[BKChem|OASA]]

* [http://web.abo.fi/~mivainio/balloon/ Balloon] – A free program for 3D coordinate generation and conformational analysis.

* [http://lifescience.opensource.epam.com/indigo/index.html Indigo] – an open-source cross-platform cheminformatics library with a plugin for IUPAC-compliant molecule and reaction 2D structural formula rendering.

* [[Bioclipse]] – a free and open source workbench for the life sciences

* Scilligence utilities

** [http://www.molengine.com/ MolEngine] – A .NET cheminformatics toolkit to read/write SMILES, generate 2D coordinate from SMILES, and convert SMILES from/into other [[Chemical file format]]s.

** [http://www.jsdraw.com/ JSDraw] – A cross-platform javascript chemical structure editor to generate SMILES and SMARTS.

{{Molecular visualization}}