Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes

Yeh, Chin-yah

doi:10.1021/ci00027a019

Cited by 11 publications

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“…On the basis of eq 4, Cyvin et al have devised a scheme to count the constitutional isomers of polyenoids and tabulated the result up to N ≤ 21. This paper extends the result with a handy algorithm …”

Section: Resultssupporting

confidence: 63%

Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality

Yeh

1996

J. Phys. Chem.

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Procedure for constructing acyclic chemical networks is delineated through the example of polyenoids, C N H N +2. Chirality in two-dimensional space is introduced to enumerate polyenoids. Cis − trans dichotomies, each arising from a 2D chiral center, are stacked to form stereoisomers. Redundancy caused by rotating the molecular plane in 3D space is eliminated to obtain the net count of isomers.

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Section: Resultssupporting

confidence: 63%

Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality

Yeh

1996

J. Phys. Chem.

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“…Solving these complex problems have led to the use of Polya theory of counting, to the development of structure generators, and to the elaboration of graph and subgraph isomorphism algorithms . It is interesting to note that the above problems have been the subject of research for more than 45 years and are still under investigation. − At first, these techniques were integrated into computer-assisted structural elucidation systems. A review of these systems is given in the first article of the series …”

Section: Stochastic Versus Deterministicmentioning

confidence: 99%

Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing To Search the Space of Constitutional Isomers

Faulon

1996

J. Chem. Inf. Comput. Sci.

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While there have been many theoretical and applied studies to explore the space of conformational isomers, little has been reported regarding constitutional (i.e., structural) isomers. Deterministic algorithms have been proposed in the past but are limited to small molecules because constitutional space sizes scale exponentially with the number of atoms. The present paper proposes a stochastic algorithm based on the simulated annealing method that searches constitutional isomers with desired properties. The algorithm is general enough to be used for any class of organic and inorganic compounds, including cyclic and crosslinked structures. Theoretically, the algorithm is shown to be efficient (i.e., polynomial). Practically, the algorithm performs remarkably well even in very large constitutional space sizes (up to 10 32 ). Applications of this algorithm are suggested in the context of computer-aided molecular design. The practical examples given in the paper include the search for structures having specific topological indices, the search for structures having low log P (octanol/water) partition coefficient, and the search for global minimum of energy in constitutional spaces. The proposed algorithm appears to be the first one that searches chemical structures without restricting the search space.

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“…By the route restrictions and the exception handlings, the scope of creatable molecules becomes as shown in Figure b. The size of our search scope is much larger than 6 000 000 because the exact combination number of N + C 19 H 38 isomers is known to be 6 172 068 . The RTILs cations in the scope also contain oxygens and cycloalkyl groups in addition to the N + C 19 H 38 isomers.…”

Section: Experimental Methodsmentioning

confidence: 99%

Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game

Kikkawa

Kajita

Takechi

2020

J. Chem. Inf. Model.

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A self-learning artificial intelligence system for an autonomous molecular search was recently utilized in place of laborious material development processes by humans. In this approach, because the evaluation of unsuitable or unrealistic candidates considerably decreases the search efficiency, prior knowledge of the chemistry and engineering requirements should be embedded into the molecular-generative algorithm. However, when using naive rule-based restrictions, one must implement the complex rule logic into the code each time, depending on the materials and potential applications. Herein, we propose a molecular-generative method using a maze game to control the allowable constituent fragments of molecules, which improves the flexibility and consistency to implement the rules. We performed an autonomous search for optimized cation structures of high Li-ion conductive ionic liquids evaluated by molecular dynamics simulations, in its practically reasonable scope defined by the maze game. From the search, we discover that acyl ammonium cations are favorable for high Li-ion conductivity because of the high association between the cations and Li ions. These results broaden our existing insight owing to the ability to explore beyond our practical experiences.

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Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes

Cited by 11 publications

References 0 publications

Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality

Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality

Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing To Search the Space of Constitutional Isomers

Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game

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