InChI: open-source chemical structure representation algorithm

All Publications

Title/Link Post Date
2012 San Diego ACS presentation: Registration system of mcule: InChI is the key (video) March 10, 2019
2018 InChI OER Notre Dame Poster August 3, 2018
A brief introduction to SMILES and InChI November 5, 2019
Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents November 4, 2019
An Update on the Open Source InChI Project at Google Tech Talks (video) July 29, 2019
Application of InChI to curate, index, and query 3-D structures November 5, 2019
Applications of the InChI in cheminformatics with the CDK and Bioclipse January 31, 2019
Applications of the InChI in cheminformatics with the CDK and Bioclipse November 5, 2019
Batch Chemical IDs Conversion in Spreadsheets June 17, 2019
Breu introducció a la digitalització de la informació química July 16, 2018
Capturing mixture composition: an open machine-readable format for representing mixed substances August 26, 2019
Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration November 10, 2019
Chemistry Programming with Python – Convert a SMILE String to InChI Using ChemSpider (Tutorial) January 7, 2020
Chemistry Programming with Python – Retrieving InChI From PubChem (Tutorial) January 9, 2020
Chemistry Programming with Python – Web Scraping Wikipedia For Chemical Identifiers (Tutorial) January 9, 2020
Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2 November 10, 2019
Consistency of systematic chemical identifiers within and between small-molecule databases November 10, 2019
Current Status and Future Development in Relation to IUPAC Activities November 5, 2019
CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology January 31, 2019
Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level January 31, 2019
Detection of IUPAC and IUPAC-like chemical names November 10, 2019
Enhanced recognition and encoding of stereoconfiguration by InChI tools February 21, 2020
Enhancement of the chemical semantic web through the use of InChI identifiers November 10, 2019
Failures of fractional crystallization: ordered co‐crystals of isomers and near isomers February 20, 2019
How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals? February 21, 2020
How Many Miles Have We Gone, InChI by InChI? November 7, 2019
Identifier conversion on an Excel spreadsheet July 25, 2018
Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications February 21, 2020
Implementation of InChI for chemically modified large biomolecules February 21, 2020
InChI – the worldwide chemical structure identifier standard July 26, 2018
InChI – the worldwide chemical structure standard November 10, 2019
InChI and the Islands (video) January 31, 2019
InChI As a Research Data Management Tool February 1, 2019
InChI in the wild: an assessment of InChIKey searching in Google November 6, 2019
InChI Infographic November 19, 2018
InChI OER poster presented at ACS CERM Jun 2019 June 27, 2019
InChI Open Education Resource November 10, 2019
InChI Student Worksheet March 6, 2019
InChI Videos Launched February 21, 2020
InChI, the IUPAC International Chemical Identifier November 5, 2019
InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance February 20, 2019
InChI-Trust YouTube Channel January 31, 2019
InChI: a user’s perspective February 18, 2019
InChI: connecting and navigating chemistry November 6, 2019
InChI: Measuring the Molecules July 22, 2020
InChI’ng forward: Community Engagement in IUPAC’s Digital Chemical identifier February 21, 2020
InChIKey collision resistance: an experimental testing November 6, 2019
InChILayersExplorer – An Spreadsheet to tech and learn the structure of an InChI July 29, 2019
International Chemical Identifier – Wikipedia February 13, 2020
International chemical identifier for chemical reactions February 21, 2020
International Chemical Identifier for Reactions (RInChI) July 12, 2018
International chemical identifier for reactions (RInChI) November 10, 2019
Introduction to the International Chemical Identifier (for Organic Chemistry Undergraduates) August 23, 2019
isoenum – a python package to enumerate isotopically resolved InChI September 6, 2019
IUPAC Name2PubChem July 13, 2018
IUPAC and the InChI Trust Agree Upon Conditions for Collaboration February 21, 2020
IUPAC InChI (Video) October 11, 2019
IUPAC InChI at Google Tech Talks (video) March 10, 2019
IUPAC InChI/InChIKey Project Joins Microsoft BioIT Alliance February 21, 2020
IUPAC International Chemical Identifier November 10, 2019
IUPAC STANDARDS ONLINE November 5, 2019
Many InChIs and quite some feat July 23, 2018
Matlab InChIKey Scripts July 25, 2018
MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy November 6, 2019
On InChI and evaluating the quality of cross-reference links January 31, 2019
On InChI and Evaluating the Quality of Cross-reference Links November 6, 2019
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on November 10, 2019
PubChem chemical structure standardization November 10, 2019
QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors February 24, 2019
QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors November 7, 2019
RDKit InChI Calculation with Jupyter Notebook July 29, 2019
RECORDED CDD WEBINAR: CAPTURING MIXTURES — BRINGING INFORMATICS TO THE WORLD OF PRACTICAL CHEMISTRY January 10, 2020
Representation of chemical structures February 18, 2019
Seminal InChI Publications February 14, 2020
Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors February 18, 2019
Solving the Issues in Standardisation of Stereochemical Representations November 5, 2019
Standard InChI Defined November 10, 2019
Status of the InChI algorithm and InChI trust November 10, 2019
Status of the IUPAC InChI Chemical Structure Standard – Today and the Future. Poster, Mainz 2018 November 19, 2018
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code November 7, 2019
The Birth of the InChI (video) January 31, 2019
The Chemical Translation Service—a web-based tool to improve standardization of metabolomic report February 20, 2019
The Future of Machine Interpretation of Chemical Structures February 14, 2020
The Googlable InChIKey (video) January 31, 2019
The InChI Code February 14, 2020
The InChI Team presented with the 2014 Chemical Structure Association (CSA) Trust Mike Lynch Award February 14, 2020
The IUPAC International Chemical Identifier (InChI) November 7, 2019
The IUPAC International Chemical Identifier: InChl–A New Standard for Molecular Informatics November 10, 2019
The Semantic Chemical Web: GoogleInChI and other Mashups July 29, 2019
The Status of the InChI Project – 8/25/2011 July 26, 2018
The status of the InChI project and the InChI trust November 10, 2019
The Status of the International Chemical Identifier standard-InChI 6/1/2014 July 26, 2018
The Status of the IUPAC InChI Chemical Structure Standard – Today and the Future July 26, 2018
Towards a Universal SMILES representation – A standard method to generate canonical SMILES based on the InChI November 10, 2019
UniChem: a unified chemical structure cross-referencing and identifier tracking system November 10, 2019
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers January 31, 2019
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers November 6, 2019
Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances February 20, 2019
What on Earth is InChI? (video) January 31, 2019
What on the Earth is InChI? – IUPAC 100 Stories July 26, 2018
yaInChI: Modified InChI string scheme for line notation of chemical structures November 7, 2019