Feature type Feature number
Node Feature – indicator sites Atomic type 72
Node Feature – change sites Hybridization type 7 * 2
Atomic charge 8 * 2
Number of atomic connections 7 * 2
Atomic implicit valence 7 * 2
Total atomic valence 7 * 2
Atomic aromaticity 1 * 2
Atomic chirality 4 * 2
Is the atom on the ring 6 * 2
Number of free radicals 2 * 2
H-atom donor/acceptor 2 * 2
Atomic acidity/ basicity 2 * 2
Bond Feature – change sites Bond type 4 * 2
Is the bond on the ring 1 * 2
Conjugate bond 1 * 2
Chirality of bond 4 * 2