InChI Tag: Excel

3 posts

content of the type of excel spreadsheets

InChILayersExplorer – A Spreadsheet to teach and learn the structure of an InChI

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,

The spreadsheet also facilitates looking up an InChI by entering the molecule name or its SMILES representation.



Batch Chemical IDs Conversion in Spreadsheets

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.


Identifier conversion on an Excel 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.