ArticleJournal of cheminformatics2021
InChI version 1.06: now more than 99.99% reliable.
Article in Journal of cheminformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
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- High-Quality Predicted Pathway Annotations Greatly Improve Pathway Enrichment Analysis of Metabolomics Datasets.bioRxiv : the preprint server for biology · 2025Article
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- InterPAD is a database of drug-drug interaction between phytochemicals and anticancer drugs.Scientific reports · 2025Article
- Chemical representation standardization needed to generalize metabolic pathway involvement prediction across the Kyoto Encyclopedia of Genes and Genomes, Reactome, and MetaCyc knowledgebases.bioRxiv : the preprint server for biology · 2025Article
- Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics.Journal of cheminformatics · 2025Article
- ECBD: European chemical biology database.Nucleic acids research · 2025Article
- InChI isotopologue and isotopomer specifications.Journal of cheminformatics · 2024Article
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules.Scientific data · 2024Article
- From pixels to phenotypes: Integrating image-based profiling with cell health data as BioMorph features improves interpretability.Molecular biology of the cell · 2024Article
- PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences.Chemical science · 2024Article
- TM-MC 2.0: an enhanced chemical database of medicinal materials in Northeast Asian traditional medicine.BMC complementary medicine and therapies · 2024Article
- BioLiP2: an updated structure database for biologically relevant ligand-protein interactions.Nucleic acids research · 2024Article
- M2OR: a database of olfactory receptor-odorant pairs for understanding the molecular mechanisms of olfaction.Nucleic acids research · 2024Article
- Microbiome modeling: a beginner's guide.Frontiers in microbiology · 2024Review
- Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives.Frontiers in chemistry · 2024Article
- md_harmonize: A Python Package for Atom-Level Harmonization of Public Metabolic Databases.Metabolites · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large chemical databases. InChI version 1.05 was released in January 2017 and version 1.06 in December 2020. In this paper, we report on the current state of the InChI Software, the details of the improvements in the v1.06 release, and the results of a test of the InChI run on PubChem, a database of more than a hundred million molecules. The upgrade introduces significant new features, including support for pseudo-element atoms and an improved description of polymers. We expect that few, if any, applications using the standard InChI will need to change as a result of the changes in version 1.06. Numerical instability was discovered for 0.002% of this database, and a small number of other molecules were discovered for which the algorithm did not run smoothly. On the basis of PubChem data, we can demonstrate that InChI version 1.05 was 99.996% accurate, and InChI version 1.06 represents a step closer to perfection. Finally, we look forward to future releases and extensions for the InChI Chemical identifier.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.