Unified Generation of Conformations, Conformers, and Stereoisomers:A Discrete Mathematics-Based Approach
| Autor: | Gugisch, Ralf, Rücker, Christoph |
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| Jazyk: | angličtina |
| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Gugisch, R & Rücker, C 2009, ' Unified Generation of Conformations, Conformers, and Stereoisomers : A Discrete Mathematics-Based Approach ' MATCH Communications in mathematical and in computer chemistry, vol 61, pp. 117-148 . Gugisch, R & Rücker, C 2009, ' Unified Generation of Conformations, Conformers, and Stereoisomers : A Discrete Mathematics-Based Approach ', MATCH Communications in mathematical and in computer chemistry, vol. 61, no. 1, pp. 117-148 . < http://match.pmf.kg.ac.rs/electronic_versions/Match61/n1/match61n1_117-148.pdf > |
| Popis: | In this feasibility study we propose an approach to a unified generation of stereoisomersincluding conformers of a molecular structure. The method is based on discretemathematics, it recognizes and varies the orientation of in principle each quadrupleof atoms. The method has potential to also generate stereoisomers that are notdescribable in terms of stereocenters or single bond rotations. Fundamentals suchas the concept of a (partial) orientation function are discussed, and mathematicaltools such as Radon partitions and binary Grassmann-Plücker relations are used toconstruct tests for realizability of abstract orientation functions. Simple examplesare treated in detail. |
| Databáze: | OpenAIRE |
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