ChemNames2LCSS This Google spreadsheet will allow anyone to connect a list of up to 1,000 chemical names to safety chemical information available in PubChem LCSS. To obtain the spreadsheet you click the content link, which directs you to Google Docs and allows you to make your own copy of the […]
InChI Tag: Spreadsheet
6 posts
InChI Layers Explorer There are two versions of this Excel spreadsheet that will break an InChI into its layers to facilitate its conceptualisation and its teaching. It considers the six layers currently detailed in the InChI TechnicalFAQ, https://www.inchi-trust.org/wp/technical-faq-2/#4.3. The spreadsheet also facilitates looking up an InChI by entering the molecule name […]
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 […]
Failures of fractional crystallization: ordered co-crystals of isomers and near isomers S. P. Kelley, L. Fábián and C. P. Brock Acta Cryst. (2011). B67, 79-93 https://doi.org/10.1107/S0108768110048135 Abstract: A list of 270 structures of ordered co-crystals of isomers, near isomers and molecules that are almost the same has been compiled. Searches […]
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 […]
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 […]