BESMARTS: A toolkit for data-driven force field design using binary-encoded SMARTS

A popular method to model the potential energy of molecules is through the use of a force field.Force fields are a collection parameters that typically describe the bonded forces as harmonic spring bond stretching, angle bending, and sinusoidal torsion bending in addition to pairwise electrostatic and van der Waals interactions over non-bonded atoms.Each term requires one or more parameters, e.g.spring stiffness and length, and these must be assigned in some algorithmic way.Popular methods to assign parameters to molecules are generally opaque and difficult to extend.A relatively new method to assign parameters from Open Force Field uses molecular substructure queries called SMARTS to assign force field parameters.Using SMARTS patterns to assign parameters simplifies the task of extending force fields, but determining effective patterns has proven tedious and error prone.The goal of the BESMARTS package described here is to automate the process of searching SMARTS patterns to aid scientists to build better force fields.