The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of Reference.
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| Title: | The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of Reference. |
|---|---|
| Authors: | Luciani, Davide1 (AUTHOR) davide.luciani@marionegri.it, Lombardo, Anna1 (AUTHOR), Benfenati, Emilio1 (AUTHOR) |
| Source: | Journal of Computational Chemistry. 7/15/2026, Vol. 47 Issue 19, p1-10. 10p. |
| Abstract: | Linear notations such as SMILES describe molecular structure and are essential for chemical analysis and comparison. Their usability depends primarily on how much effort has been made to ensure a one‐to‐one correspondence between encoding and structure. Overcoming syntactical differences between notations has generally overshadowed the user's interest in a preliminary selection of chemical properties to encode. The proposed system allows for the disregarding of properties considered noncritical in the detection of molecular differences, such as tautomerism and stereochemistry, while accounting for multiple neutralized chemical forms. To this end, the system effectively extends the hierarchical structure of the nonstandard InChI notation. Several examples will demonstrate the importance of abstracting irrelevant details depending on the type of application, along with the usefulness of other functions to recover as much initial chemical information as possible, resolve any ambiguities in the register numbers used as identifiers, and facilitate secondary analyses of the SMILES produced. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 195362159 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of Reference. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Luciani%2C+Davide%22">Luciani, Davide</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> davide.luciani@marionegri.it</i><br /><searchLink fieldCode="AR" term="%22Lombardo%2C+Anna%22">Lombardo, Anna</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Benfenati%2C+Emilio%22">Benfenati, Emilio</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 7/15/2026, Vol. 47 Issue 19, p1-10. 10p. – Name: Abstract Label: Abstract Group: Ab Data: Linear notations such as SMILES describe molecular structure and are essential for chemical analysis and comparison. Their usability depends primarily on how much effort has been made to ensure a one‐to‐one correspondence between encoding and structure. Overcoming syntactical differences between notations has generally overshadowed the user's interest in a preliminary selection of chemical properties to encode. The proposed system allows for the disregarding of properties considered noncritical in the detection of molecular differences, such as tautomerism and stereochemistry, while accounting for multiple neutralized chemical forms. To this end, the system effectively extends the hierarchical structure of the nonstandard InChI notation. Several examples will demonstrate the importance of abstracting irrelevant details depending on the type of application, along with the usefulness of other functions to recover as much initial chemical information as possible, resolve any ambiguities in the register numbers used as identifiers, and facilitate secondary analyses of the SMILES produced. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=195362159 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/jcc.70463 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 1 Titles: – TitleFull: The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of Reference. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Luciani, Davide – PersonEntity: Name: NameFull: Lombardo, Anna – PersonEntity: Name: NameFull: Benfenati, Emilio IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 07 Text: 7/15/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 01928651 Numbering: – Type: volume Value: 47 – Type: issue Value: 19 Titles: – TitleFull: Journal of Computational Chemistry Type: main |
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