Category Archives: Molecular Descriptors

The 2nd diagonal element of inertia tensor matrix with respect to axes which go through the center of gravity of mass in a molecule (I_B)

3D Harary index

The 3rd diagonal element of inertia tensor matrix with respect to axes which go through the center of gravity of mass in a molecule (I_C)

3D Balaban index

Inertial shape factor

Topological electronic descriptors of all pairs

3D asphericity

Topological electronic descriptors of all bonds

molecular eccentricity

Radius of the smallest sphere, on the center of mass enclosing all atoms