2021
DOI: 10.1016/j.mex.2021.101416
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Z-matrix template-based substitution approach for enumeration of 3D molecular structures

Abstract: The exhaustive enumeration of 3D chemical structures based on Z-matrix templates has recently been used in the quantum chemical investigation of constitutional isomers, diastereomers and rotamers. This simple yet powerful initial structure generation approach can apply beyond the investigation of compounds of identical formula by quantum chemical methods. This paper provides a comprehensive description of the overall concept followed by a practical tutorial to the approach. The four steps requi… Show more

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Cited by 2 publications
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