CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis
Inbal Tuvi-Arad,
Yaffa Shalit,
Gil Alon
Abstract:We present a comprehensive and updated Python-based open software to calculate continuous symmetry measures (CSMs) and their related continuous chirality measure (CCM) of molecules across chemistry. These descriptors are used to quantify distortion levels of molecular structures on a continuous scale and were proven insightful in numerous studies. The input information includes the coordinates of the molecular geometry and a desired cyclic symmetry point group (i.e., C s , C i , C n , or S n ). The results inc… Show more
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