CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis

Inbal Tuvi-Arad, Yaffa Shalit, Gil Alon

Research output: Contribution to journalArticlepeer-review

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., Cs, Ci, Cn, or Sn). The results include the coordinates of the nearest symmetric structure that belong to the desired symmetry point group, the permutation that defines the symmetry operation, the direction of the symmetry element in space, and a number, between zero and 100, representing the level of symmetry or chirality. Rather than treating symmetry as a binary property by which a structure is either symmetric or asymmetric, the CSM approach quantifies the level of gray between black and white and allows one to follow the course of change. The software can be downloaded from https://github.com/continuous-symmetry-measure/csm or used online at https://csm.ouproj.org.il.

Original languageEnglish
Pages (from-to)5375-5380
Number of pages6
JournalJournal of Chemical Information and Modeling
Volume64
Issue number14
DOIs
StatePublished - 22 Jul 2024

Bibliographical note

Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.

Keywords

  • Models, Molecular
  • Molecular Structure
  • Software
  • Stereoisomerism

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