content of the type of excel spreadsheets
This post consist of a simple spreadsheet that takes that splits an InChI in its layers to facilitate its conceptualisation and its teaching. It considers the six layers currently detailed in the InChI TechnicalFAQ, https://staging.inchi-trust.info/technical-faq-2/#4.3.
The spreadsheet also facilitates looking up an InChI by entering the molecule name or its SMILES representation.
Common tools for conversions, including some spreadsheet-based options included in this site, are hard to use for hundred or thousands of compounds we may want to use in cheminformatics projects. This resource includes a diferent approach to the conversion. By using the PubChem Power User Gateway it allows converting hundreds of chemical identifiers on a single call the a webservice.
Two files are included in this OER: an Excel file, that includes two UDF functions for doing the conversions, documentation and examples; and a VBA module that can be imported to any Excel file to include this functions to any existing spreadsheet.
This resource is a simple spreadsheet in Excel that provides a handy interconversion between different chemical identifiers, namely name, InChI, InChIKey and SMILES. It uses some web services to do translations, i.e. PubChem PUG REST and NCI/CADD Chemical Identifier Resolver.
This workbook does not uses macros but makes use of the WEBSERVICE function added to Excel for Windows in Excel 2013.