New Paper: The Torsion Library - Semiautomated Improvement of Torsion Rules with SMARTScompare

6 April 2022

Photo: Patrick Penner

The Torsion Library - Semiautomated Improvement of Torsion Rules with SMARTScompare

Torsion angles are the most challenging part of any molecular conformer generation. The Torsion Library is a collection of torsion angle likelihoods matched to their chemical environments derived from crystal structure information. In this paper about the Torsion Library we focused on the correctness of the chemical environments and the hierarchy they are structured in. Automated checks using the SMARTScompare algorithm could detect and correct meaningful inconsistencies. We illustrated these cases with examples and explained their implications for classifying torsion angles into relaxed, tolerable or strained. A significant part of the infrastructure was reworked in the process, which resulted in new commandline tools and a web server at https://torsions.zbh.uni-hamburg.de.