Sterimol | Calculate Sterimol Parameters from Sructure Input

Sterimol is a Python library. Sterimol has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.

A command line Python program for the calculation of multi-dimensional Sterimol parameters: L, B1 and B5 for half-sandwich complexes and organic molecules. If used on half-sandwich complexes, it also generates Tolman cone angles and metal to ring-centroid (unweighted) distances. The results have been validated against the original Fortran77 code compiled with gfortran on OSX v10.11.3 27/03/2016. Code developed in the Paton group at Colorado State University. This code is no longer actively supported. We recommend using wSterimol which provides expanded functionality for flexible substituents and a graphical interface through PyMol. Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catalysis 2019, 9, 2313-2323 DOI: 10.1021/acscatal.8b04043. Sterimol runs as a Python module. There are two ways to make this work below. In both cases, you won't need to copy the scripts to your working directory. N.B. If you do want to run the scripts directly (i.e. not as a module) you may need to delete a single period on line 24 of sterimol.py (i.e. from sterimoltools import * ). Calculating Tolman cone angles, metal to ring-centroid distances, and Sterimol parameters for a half-sandwich complex from a Gaussian output file. The output shows the tolman cone angle (in degrees) and metal to centroid distance, L, B1 and B5 (all in Angstrom). Cone angles and Sterimol parameters are calculated using the original CPK atomic radii. Calculating Sterimol parameters for an organic functional group (e.g. tert-butyl) from a Gaussian-formatted input file. The output in this case returns the element types, Cartesian coordinates and atomic radii according to the CPK radial definitions. The Sterimol parameters for the structure are underneath; L, B1 and B5 are all given in Angstroms. Calculating parameters for a dimeric half-sandwich complex from a Gaussian output file. In this example two sets of parameters are produced - this occurs when the dimeric complex does not have a symmetry plane and thus measurements from each of the two metal centres yields different results. In the case of symmetric dimers, only a single set of parameters is generated (as they would be the same when measured from either metal centre).