This presentation was given during the 2017 IUPAC General Assembly on July 13, 2017 in Sao Paulo Brazil.
InChI Tag: Academic Material
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This presentation was given on august 25, 2011 by Steve Heller during the 5th meeting on U.S. Government Chemical Databases and Open Chemistry, which was held in Frederick MD.
This presentation was given June of 2014 at the 10th International Conference on Chemical Structures, which was held in Noordwijkerhout, the Netherlands. https://www.discngine.com/events/2014/5/14/10th-international-conference-on-chemical-structures-iccs
This is a collection of Matlab scripts for working with InChIKeys:Â IKextract, IKfreqFH, IKstring, and IKmusic IKextract, InChIKey Extract, can extract InChIKeys from chemical Structure data files (SDFs). This script was successfully used to extract over 90 million InChIKeys (unique chemical identifiers) from over 5000 PubChem SD files. Users can also […]
Comprehensive 2015 article published in Springer’s Journal of Computer-Aided Molecular Design. Here is the abstract, The IUPAC International Chemical Identifier (InChI) is a non-proprietary, international standard to represent chemical structures. It was conceived 15 years ago, and has been is use for 10 years. The InChI Trust is developing and […]
This submission shows you how to create a smart spreadsheet with Google Sheets that links an IUPAC name to a chemical’s PubChem landing page. You may click here to get a copy of this sheet. This particular sheet uses the Centre for Molecular Informatics OPSIN (Open Parser for Systematic IUPAC […]