bool OEMakeMolecularGaussianGrid(OESystem::OEScalarGrid &grid, const OEChem::OEMolBase &mol, float resolution)
Populates ‘grid’ (OEScalarGrid) with floating point values determined by Gaussians centered at the atoms in mol (OEMolBase). The grid will be resized to fit around the molecule with the specified resolution.
bool OEMakeMolecularGaussianGrid(OESystem::OEScalarGrid &grid, const OEChem::OEMolBase &mol)
Similar to the above function, however, the passed in grid dimension and location will be used. Care must be taken to ensure the molecule lies entirely within the grid. The resolution of the grid is determined by the passed in OEGridBase.GetSpacing.