OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.toolkits.compute_vdw_radii

openff.recharge.utilities.toolkits.compute_vdw_radii(molecule: Molecule, radii_type: VdWRadiiType = VdWRadiiType.Bondi) → Quantity

Computes the vdW radii of each atom in a molecule

Parameters

• molecule – The molecule containing the atoms

• radii_type – The type of vdW radii to compute.

Return type

A list of the vdW radii [A] of each atom.