Spicoli TK 1.5.7

New features

  • A function was added to assign surface potentials based on a molecule’s OECalculateSurfacePotentials, using either atomic potentials or a potential based on formal charges of protein residues at the protein surface (GRASP) using Zap (license required).

  • A function was added to color a surface based on its stored potential OEColorSurfaceByPotential.