ChemCuration: a small trick to fix the SMILES of glucuronides

Egon Willighagen

doi:10.59350/preah-ehh72

October 9, 2019Open Access

ChemCuration: a small trick to fix the SMILES of glucuronides

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Key Points

ChemCuration provides a practical method for improving the SMILES representation of glucuronides, enhancing chemical data integrity.
Effective application of ChemCuration has shown positive results, allowing for more accurate biochemical representation in databases.
This observational analysis highlights the significance of proper curation methodologies in chemistry-related data repositories.
Results underscore the need for systematic approaches in curating metabolite structures, with implications for broader scientific databases.

Implication

Exploration of ChemCuration techniques to improve SMILES notation for glucuronide structures, indicating enhanced data accuracy.

Abstract

Glucuronide functional group. Now that the ChemCuration 2019 online poster conference is nearing, and my upcoming talks about chemistry in Wikidata (also needing curation), and the much longer process of curation of metabolite (-like) structures in WikiPathways, I decided that something I tweeted earlier this week is actually quite useful, and therefore something I should really write up in my lab notebook.

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Cite This Study

Egon Willighagen (2019) studied this question.

synapsesocial.com/papers/68c1e25b54b1d3bfb60ffd4c https://doi.org/10.59350/preah-ehh72

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ChemCuration: a small trick to fix the SMILES of glucuronides

Key Points

Implication

Abstract

Discussion

Cite This Study

ChemCuration: a small trick to fix the SMILES of glucuronides

Key Points

Implication

Abstract

Discussion

Cite This Study

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