An Algorithm for Finding the Smallest Set of Smallest Rings

Zamora, Antonio

doi:10.1021/ci60005a013

Cited by 62 publications

(54 citation statements)

References 6 publications

(2 reference statements)

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“…• A connectivity parameter due to Zamora [19] called the "smallest set of smallest rings" (SSSR). According to this concept, for the naphthalene for example, which contains two individual C-6 rings and one C-10 ring embracing them, only the two six numbered rings are considered.…”

Section: Smt a Simplified Molecular Topologymentioning

confidence: 99%

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A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

Laffort¹

2016

OJPC

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It is currently admitted that the intermolecular forces implicated in Gas Liquid Chromatography (GLC) can be expressed as a product of parameters (or descriptors) of solutes and of parameters of solvents. The present study is limited to those of solutes, and among them the three ones are involved in the Van der Waals forces, whereas the two ones involved in the hydrogen bonding are left aside at this stage. These three studied parameters, which we call δ, ω and ε, respectively reflect the three types of Van der Waals forces: dispersion, orientation or polarity strictly speaking, and induction-polarizability. These parameters have been experimentally obtained in previous studies for 121 Volatile Organic Compounds (VOC) via an original Multiplicative Matrix Analysis (MMA) applied to a superabundant and accurate GLC data set. Then, also in previous studies, attempts have been made to predict these parameters via a Simplified Molecular Topology procedure (SMT). Because these last published results have been somewhat disappointing, a promising new strategy of prediction is developed and detailed in the present article.

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Section: Smt a Simplified Molecular Topologymentioning

confidence: 99%

“…In Table 1 are summarized the topological features finally kept in the present version, concerning the atoms C, H, O, N, P, S, F, Cl, Br, I. Let us specify that the calculations using the SMT procedure have been made manually in this study, using 2D molecular drawings from Chem Spider [19] [20].…”

Section: Smt a Simplified Molecular Topologymentioning

confidence: 99%

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

Laffort¹

2016

OJPC

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“…All reported algorithms developed by the chemistry community to find the SSSR, are based on two main methods, a walk-through connection table (1)(2)(3)(4), and graph manipulations (5)(6)(7)(8). Some theoretical aspects are summarized by Downs et al (9).…”

Section: Figmentioning

confidence: 99%

A robust method for searching the smallest set of smallest rings with a path-included distance matrix

Lee

Kang

Cho

et al. 2009

Proc. Natl. Acad. Sci. U.S.A.

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The perception of rings in graphs is widely used in many fields of science and engineering. Algorithms developed in the chemistry community, called smallest set of smallest rings (SSSR), applicable only for simple graphs or chemical structures. In contrast, algorithms developed by the computer science community, called minimum cycle basis (MCB) are identical to SSSR yet exhibit greater robustness. MCB-based algorithms can correctly reveal all rings in any complex graph. However, they are slow when applied to large complex graphs due to the inherent limitations of the algorithms used. Here, we suggest a heuristic method called RP-Path. This method is a robust, simple, and fast search method with O ( n 3 ) runtime algorithm that correctly identifies the SSSR of all of the test case of complex graphs by using approach different from the MCB-based method. Both the robustness and improvement in speed are achieved by using a path-included distance matrix and describing the characteristic features of rings in the matrix. This method is accurate and faster than any other methods and may find many application in various fields of science and engineering that use complicated graphs with thousands of nodes.

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“…• Oxygen linked to carbon C111 (secondary alcohols) • A connectivity parameter due to Zamora [7] called the "smallest set of smallest rings" (SSSR). According to this concept, for the naphthalene for example, which contains two individual C-6 rings and one C-10 ring embracing them, only the two six numbered rings are considered.…”

Section: Smt a Simplified Molecular Topologymentioning

confidence: 99%

Updated Definition of the Three Solvent Descriptors Related to the Van der Waals Forces in Solutions

Laffort¹

2018

OJPC

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Innovative viewpoint on the older topic of the van der Waals forces, is of interesting and significant issue to be concerned in both the fields related to the fundamental investigation and thus valuable in guiding the new physiochemical phenomena and processes for both academic research and practical applications. The intermolecular Van der Waals forces involved in solutions have been recently deeply reconsidered as far as the solute side is concerned. More precisely, the solute descriptors (or parameters) experimentally established, have been accurately related to molecular features of a Simplified Molecular Topology. In the present study, an equivalent result is reached on the solvent side. Both experimental parameters have been obtained simultaneously in previous Gas Liquid Chromatographic studies for 121 Volatile Organic Compounds and 11 liquid stationary phases, via an original Multiplicative Matrix Analysis. In that experimental step, five groups of forces were identified, two of hydrogen bonding and three of Van der Waals: 1) dispersion (London), 2) orientation or polarity strictly speaking (Keesom), and 3) induction-polarizability (Debye). At this stage, an attempt of characterization the solvent parameters via the SMT procedure has been limited to those related to the Van der Waals forces, those related to the hydrogen bonding being for now left aside.

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An Algorithm for Finding the Smallest Set of Smallest Rings

Cited by 62 publications

References 6 publications

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

A Revisited Definition of the Three Solute Descriptors Related to the Van der Waals Forces in Solutions

A robust method for searching the smallest set of smallest rings with a path-included distance matrix

Updated Definition of the Three Solvent Descriptors Related to the Van der Waals Forces in Solutions

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