InChI Tag: Content type

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 […]

Tautomer Identification and Tautomer Structure Generation Based on the InChI Code Torsten Thalheim, Armin Vollmer, Ralf-Uwe Ebert, Ralph Kühne, and Gerrit Schüürmann Abstract: An algorithm is introduced that enables a fast generation of all possible prototropic tautomers resulting from the mobile H atoms and associated heteroatoms as defined in the […]

InChIKey collision resistance: an experimental testing Igor Pletnev, Andrey Erin, Alan McNaught, Kirill Blinov, Dmitrii Tchekhovskoi & Steve Heller Journal of Cheminformatics volume 4, Article number: 39 (2012) InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an […]

InChI: connecting and navigating chemistry Antony J Williams Journal of Cheminformatics volume 4, Article number: 33 (2012) Abstracrt: The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its influence has […]

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. […]

Abstract IUPAC Standards Online is a database built from IUPAC’s (The International Union of Pure and Applied Chemistry) standards and recommendations, which are extracted from the journal Pure and Applied Chemistry (PAC). The International Union of Pure and Applied Chemistry (IUPAC) is the organization responsible for setting the standards in […]

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 […]

Isotopic (iso) enumerator (enum) – enumerates isotopically resolved InChI (International Chemical Identifier) for metabolites. The isoenum Python package provides command-line interface that allows you to enumerate the possible isotopically-resolved InChI from one of the Chemical Table file (CTfile) formats (i.e. molfile, SDfile) used to describe chemical molecules and reactions as […]

Capturing mixture composition: an open machine-readable format for representing mixed substances Alex M. Clark, Leah R. McEwen, Peter Gedeck & Barry A. Bunin Journal of Cheminformatics volume 11, Article number: 33 (2019) Abstract: We describe a file format that is designed to represent mixtures of compounds in a way that […]

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 OER poster presented at the American Chemical Society Central Regional Meeting June  2019 in Midland, MI.

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 […]

Registration system of mcule: InChI is the key   2012 San Diego ACS presentation Mcule provides virtual screening services on the web to help identifying novel drug candidates by screening different databases. For these databases, it is essential to have a robust molecule registration system not depending on different drawing […]

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 […]

The Chemical Translation Service—a web-based tool to improve standardization of metabolomic reports Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon Willighagen, Tobias Kind, Oliver Fiehn Author Notes Bioinformatics, Volume 26, Issue 20, October 2010, Pages 2647–2648, https://doi.org/10.1093/bioinformatics/btq476 Summary: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries […]

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 […]

Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of StyrylquinolineDerivatives as HIV-1 Integrase Inhibitors Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini First published: 26 February 2011 https://doi.org/10.1111/j.1747-0285.2011.01109.x The simplified molecular input-line entry system (SMILES) and IUPAC International Chemical Identifier (InChI) were examined […]

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 […]

Chemistry International, Volume 38, Issue 3-4, Pages 24–26 Abstract Progress in science has always been driven by data as a primary research output. This is especially true of the data-centric fields of molecular sciences. Scholarly journals in chemistry in the 19th century captured a (probably small) proportion of research data […]

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

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers Chambers et al. Journal of Cheminformatics 2014, 6:43 Abstract UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been […]

Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level BURGESS, D. R., MANION, J. A. and HAYES, C. J. (2014), J. Chem. Kinet., 46: 640-650. doi:10.1002/kin.20875 Abstract Standardized electronic formats for data are needed to efficiently and transparently communicate the results of […]

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 […]

CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology Jiangyong Gu, Yuanshen Gui, Lirong Chen, Gu Yuan & Xiaojie Xu Journal of Cheminformatics volume 5, Article number: 51 (2013) Abstract Background: Cardiovascular disease (CVD) is the leading cause of death and associates with multiple risk factors. Herb […]