InChI Tag: Academic Material

Andrew P. Cornell, Robert E. Belford Chemistry Department, University of Arkansas at Little Rock, Little Rock, Arkansas 72204   Abstract ChemSpider offers many methods in which to access online data through web API (Application Programming Interface) interactions.1 This tutorial will explain how to write a few simple lines of code […]

Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration Leonid L Chepelev & Michel Dumontier Journal of Cheminformatics volume 3, Article number: 20 (2011 Abstract: Background: Over the past several centuries, chemistry has permeated virtually every facet of human lifestyle, enriching fields as diverse as medicine, agriculture, manufacturing, warfare, and electronics, among […]

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on Journal of Cheminformatics volume 3, Article number: 37 (2011) Noel M O’Boyle, Rajarshi Guha, Egon L Willighagen, Samuel E Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V Filippov, Robert M Hanson, Marcus D Hanwell, Geoffrey R […]

UniChem: a unified chemical structure cross-referencing and identifier tracking system Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa Bellis, Shaun McGlinchey & John P Overington Journal of Cheminformatics volume 5, Article number: 3 (2013) Abstract: UniChem is a freely available compound identifier mapping […]

Towards a Universal SMILES representation – A standard method to generate canonical SMILES based on the InChI Noel M O’Boyle Journal of Cheminformatics volume 4, Article number: 22 (2012) Background: There are two line notations of chemical structures that have established themselves in the field: the SMILES string and the […]

The IUPAC International Chemical Identifier: InChl—A New Standard for Molecular Informatics Alan McNaught CHEMISTRY International November-December 2006

The IUPAC International Chemical Identifier (InChI) From the journal Chemistry International — Newsmagazine for IUPAC

QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors A. A. Toropov, A. P. Toropova & E. Benfenati Journal of Mathematical Chemistry volume 46, pages 1060–1073 (2009 Abstract Comparison of the quantitative structure property relationships (QSPR) based on optimal descriptors calculated with the International Chemical […]

MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy Molecular Informatics, Volume32, Issue8, August 2013, Pages 681-684 Marco Fanton, Matteo Floris, Andrea Cristiani, Stefania Olla, Ricardo Medda, Davide Sabbadin, Alessandro Bulfone, Stefano Moro MMsDusty is an alternative web-oriented InChI-based normalization tool developed with the specific aim to efficiently analyze and remove chemical redundancy, […]

On InChI and evaluating the quality of cross-reference links Jakub Galgonek & Ji?í Vondrášek Journal of Cheminformatics volume 6, Article number: 15 (2014) Background: There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. […]

Webinar: Solving the issues in standardisation of stereochemical representations from Chemistry World on Vimeo. Sponsored by Bio-Rad Laboratories Abstract: Learn about technology that solves the issue of interpreting 3D stereochemical information implied in 2D structure representations.

Abstract The IUPAC International Chemical Identifier (InChI) is a non-proprietary, machine-readable chemical structure representation format enabling electronic searching, and interlinking and combining, of chemical information from different sources. It was developed from 2001 onwards at the U.S. National Institute of Standards and Technology under the auspices of IUPAC’s Chemical Identifier […]

A Brief Introduction to SMILES and InChI   Project for Cheminformatics Fall 2012. Part 2/2. Presentation on encodings, SMILES and InChI by Scott Wiedemann

Abstract The HIV structural database (HIVSDB) is a comprehensive collection of the structures of HIV protease, both of unliganded enzyme and of its inhibitor complexes. It contains abstracts and crystallographic data such as inhibitor and protein coordinates for 248 data sets, of which only 141 are from the Protein Data […]

Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents Journal of Mathematical Chemistry volume 46, pages1232–1251 (2009) Abstract: Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C 60 in organic solvents . Attempts to calculate the model for three splits into […]

This presentation is a part of Google Tech Talks which was added to the GoogleTalksArchive on August 22, 2006. The original presentation date took place on November 2, 2006. ABSTRACT (Imported From YouTube Source) The central token of information in Chemistry is a chemical substance, an entity that can often […]

Introduction to the International Chemical Identifier (InChI ) Martin A Walker State University of New York at Potsdam walkerma@potsdam.edu This module provides students with an introduction to chemical identifiers in general, and the InChI in particular. It is aimed at students who are beginning their study of organic chemistry, and […]

An Update on the Open Source InChI Project Stephen Heller and Steve Stein Abstract: Back in November when Steve Stein & I came to Google to give talk on the Open Source InChI project we found the feedback from the Google people very helpful. We have now developed the hash […]

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 […]

This RDKit InChI Calculation with Jupyter Notebook tutorial is useful to teach the basics of how to interact with InChI using a cheminformatics toolkit in a Jupyter Notebook. The notebook has the following learning objectives: Setup RDKit with a Jupyter Notebook Construct a molecule (RDKit molecular object) from a SMILES […]

InChI Student Worksheet (Undergraduate) This document contains a brief intro to InChI suitable for undergraduate students and two exercises, with answer keys. The first assignment asks about the information encoded in a sample InChI. The last question in this assignment asks students to use the InChI Key as a search […]

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance European Journal of Medicinal Chemistry Volume 45, Issue 4, April 2010, Pages 1387-1394 Abstract: The International Chemical Identifier (InChI) has been used to construct InChI-based optimal descriptors to model the binding affinity for fullerene[C60]-based inhibitors of human […]

Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska & Jerzy Leszczynski Journal of Mathematical Chemistry volume 47, pages355–369 (2010) Optimal descriptors calculated with international chemical identifier have been used to construct […]

Representation of chemical structures\ Wendy A. Warr, Wires Computational Molecular Science, Volume1, Issue4, July/August 2011, Pages 557-579 First published: 30 March 2011 https://doi.org/10.1002/wcms.36 Abstract: At the root of applications for substructure and similarity searching, reaction retrieval, synthesis planning, drug discovery, and physicochemical property prediction is the need for a machine‐readable […]

InChI: a user’s perspective Steven M Bachrach Journal of Cheminformatics volume 4, Article number: 34 (2012) Abstract: Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures without resort to any proprietary software or databases […]

InChI Trust Youtube Channel What on Earth is InChI? The Birth of InChI. The Googlable InChIKey InChI and the Islands

Spjuth et al. Journal of Cheminformatics 2013, 5:14 Abstract Background: The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interface (JNI) technology. Results: We here describe […]

The Status of the IUPAC InChI Chemical Structure Standard – Today and the Future Stephen Heller, NIST & InChI Trust Poster presented by Steve Heller, project director at the Mainz cheminformatics meeting. Nov 2018 Mainz-poster-final-11-18

Web and high-resolution formats of an InChI infographic.  Nov 2018 HRM_A55856_InChi-trust_infographic Web_A55856_InChi-trust_infographic HR_A55856_InChi-trust_infographic  

This poster describes the InChI OER and was presented at Notre Dame on July 30, 2018.  

InChI – the worldwide chemical structure identifier standard Stephen Heller, Alan McNaught, Stephen Stein, Dmitrii Tchekhovskoi & Igor Pletnev Journal of Cheminformatics volume 5, Article number: 7 (2013) Abstract: Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined […]

What on Earth is InChI? is a featured story of the IUPAC centennial,  https://iupac.org/100/