InChI, the IUPAC International Chemical Identifier
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Summary
This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.
- Type
- article
- Published
- 2015-05-30
- Cited by
- 758
- References
- 42
- Access
- Open access
- OpenAlex
- https://openalex.org/W1508604947
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:9709647
Keywords
Chemical nomenclature, Identifier, Computer science, Cheminformatics, Information retrieval
References
- CHEMICAL 'NAMING' METHOD UNVEILED: Free IUPAC software converts structures to computer-readable representations
- Principles of chemical nomenclature : a guide to IUPAC recommendations
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
- Representation of chemical structures
- Practical graph isomorphism, II
- InChIKey collision resistance: an experimental testing
- SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation
- Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)
- The Chemical Abstracts Service Chemical Registry System. VII. Tautomerism and Alternating Bonds
- SMILES. 2. Algorithm for generation of unique SMILES notation
- How the WLN began in 1949 and how it might be in 1999
- SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries
- Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
- A Computer-Oriented Linear Canonical Notational System for the Representation of Organic Structures with Stereochemistry
- InChI - the worldwide chemical structure identifier standard
- UniChem: a unified chemical structure cross-referencing and identifier tracking system
- Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
- One-wedge convention for stereochemical representations.
- The IUPAC International Chemical Identifier (InChI)
- National Institute of Standards and Technology
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- Many InChIs and quite some feat
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- Quantum chemistry structures and properties of 134 kilo molecules
- PubChem Substance and Compound databases
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- The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres
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- The virtual atomic and molecular data centre (VAMDC) consortium
- Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.
- BIOPEP database of sensory peptides and amino acids.
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