ArticleJournal of cheminformatics2023
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions.
Article in Journal of cheminformatics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
11 citing papers in PubMed.
- A Novel Mixed Perovskite-like Alkali Niobium Tungsten Oxide (NaACS omega · 2026Article
- Universal graph-based identifiers of chemical structures for linking large material databases.Nature communications · 2026Article
- Determination of bonding radii from small-molecule crystal structures.Journal of cheminformatics · 2026Article
- An NMR Database for Organic and Organometallic Compounds.Molecules (Basel, Switzerland) · 2025Article
- A new benchmark for machine learning applied to powder X-ray diffraction.Scientific data · 2025Article
- Heterocycles as supramolecular handles for crystal engineering: a case study with 7-(diethylamino)coumarin derivatives.RSC advances · 2024Article
- A high-resolution in situ X-ray diffraction study of mineral transitions due to post-hydration heating in CM chondrite meteorites.Earth, planets, and space : EPS · 2024Article
- A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.Journal of cheminformatics · 2023Article
- Two-Step Chemo-Microbial Degradation of Post-Consumer Polyethylene Terephthalate (PET) Plastic Enabled by a Biomass-Waste Catalyst.Bioengineering (Basel, Switzerland) · 2023Article
- The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides.Journal of molecular modeling · 2023Article
- Validation of the Crystallography Open Database using the Crystallographic Information Framework.Journal of applied crystallography · 2021Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations. This publication presents a method to cross-check such descriptions using a canonical representation and isomorphism of molecular graphs. If immediate agreement between compound descriptions is not found, the algorithm derives the minimal set of simplifications required for both descriptions to arrive to a matching form (if any). The proposed algorithm is used to cross-check chemical descriptions from the Crystallography Open Database to identify coherently described entries as well as those requiring further curation.
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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.