The InChI Code

Abstract

This document is a part of the release of the IUPAC International Chemical Identifier with InChIKey, version 1, software version 1.04. CONTENTS

High-throughput design of energetic molecules

“…4, the property summary table and result files are treated with a data collector, where the information for each molecule is treated as a separate data entry. The chemical informatics coding, including InChi, 54 SMILES 55 and InChiKey, 56 of each molecule is calculated to work as the retrieval value of the entry. The retrieve values and numeric data are stored directly according to entries, while the textual data ( e.g.…”

Merging Drawing-Based Questions with Automatic Assessment in Organic Chemistry Using Smartphones

“…Thus, at the beginning of the course, the students are provided with an explanation of the SMILES and InChI codes and the underlying logic behind their generation . Then, a 1 h lecture is expended, familiarizing the student with the JSME editor and how to generate SMILES codes in such an interface from the smartphone.…”

Basic Cheminformatics Course for First-Year Chemistry Students

“…23−25 The InChI algorithm and SMILES specification convert the structure for a chemical substance to a unique string of letters. 25 There are a few InChI generators in existence, including several recommended by the InChI committee of IUPAC: https://iupac.org/who-we-are/ divisions/division-details/inchi/. It is possible to generate InChI and SMILES line notation by any structure editor or copy it, for example, from Wikipedia.…”

“…Unit 2 deals with various data types required for chemical structures stored in computer memory for chemical database design and data analysis. The representation and processing of chemical structure data are challenging. ,− In the course, standard file formats such as mol, pdb, cif, gzmat, and rxn are used. Molfile is a general exchange file format containing information for a molecule’s atoms, bonds, connectivity, and coordinates.…”

“…It is easy to extract a three-dimensional representation of the crystal structure or data for 3D-printing from .cif files . For line notation of chemical structures, InChI and SMILES formats are discussed. − The InChI algorithm and SMILES specification convert the structure for a chemical substance to a unique string of letters . There are a few InChI generators in existence, including several recommended by the InChI committee of IUPAC: .…”