Kernel density estimation applied to bond length, bond angle, and torsion angle distributions.We describe the method of kernel density estimation (KDE) and apply it to molecular structure data.  KDE is a quite general nonparametric statistical method suitable even for multimodal data.  KDE appears to have been under-utilized as a method in molecular geometry analysis, chemo-informatics, and molecular structure optimization.  To illustrate KDE, we describe its application to chemical bond length, bond valence angle, and torsion angle distributions and show the ability of the method to model arbitrary torsion angle distributions.
KDE
Kernel density estimation applied to bond length, bond angle, and torsion angle distributions.We describe the method of kernel density estimation (KDE) and apply it to molecular structure data. 
Kernel density estimation