dgllife.utils.atom_mass

dgllife.utils.atom_mass(atom, coef=0.01)[source]

Get the mass of an atom and scale it.

Parameters

  • atom (rdkit.Chem.rdchem.Atom) – RDKit atom instance.

  • coef (float) – The mass will be multiplied by coef.

Returns

List containing one float only.

Return type

list