Tag: molecular features

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features.

Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, Advance Article, DOI: 10.1039/D1SC02770K

DBSTEP.

DBSTEP is a python package for obtaining DFT-Based Steric Parameters from 3-dimensional chemical structures. It can parse the outputs from most computational chemistry programs and other common molecular structure file formats. Steric properties can either be obtained exactly or by using a Cartesian grid, the latter approach being amenable to the featurization of a molecular isodensity surface (DBSTEP can process wavefunction files) rather than using classical atomic radii. Currently,  traditional Sterimol parameters (L, Bmin, Bmax) and percent buried volume parameters are implemented, as well as  our novel steric parameter vectors Sterimol2vec and vol2vec. This package is designed for use on the command line or alternatively implemented in a Python script for use in a computational workflow to collect steric parameters.

[GitHub]
Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.

Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836