The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare

• DOI: 10.1021/acs.jcim.2c00043
• Publication Date: 2022-03-23T10:49:28Z
• Authors: Patrick Penner; Wolfgang Guba; Robert Schmidt; Agnes Meyder; Martin Stahl; Matthias Rarey
• Keywords: Dihedral angle

The Torsion Library is a collection of torsion motifs associated with angle distributions, derived from crystallographic databases. It used in strain assessment, conformer generation, and geometry optimization. A hierarchical structure expert curated SMARTS defines the chemical environments rotatable bonds associates these preferred angles. can be very complex full implications, which make them difficult to maintain manually. Recent developments automatically comparing patterns applied ensure its correctness. We specifically discuss implementation limits such procedure context show several examples how benefits this. All automated changes are validated manually then shown have an effect on distributions by correcting matching behavior. corrected itself available including both PDB as well CSD histograms Supporting Information evaluate at https://torsions.zbh.uni-hamburg.de.