Table 2 Molecular descriptors used as the global state in CCGNet.

From: Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials

Molecular descriptor

Description

S

Short axis of an enclosing box (float)

S_L

S/long axis of an enclosing box (float)

S_M

S/medium axis of an enclosing box (float)

M_L

Medium axis of an enclosing box/long axis of an enclosing box (float)

Globularity

Surface of a sphere with the same volume as the molecule/area (float)

FrTPSA

TPSA/SASA (float)

Fr_NO

(n_N + n_O)/n_heavy (float)

Fr_AromaticAtoms

n_ AromaticAtom/n_heavy (float)

HBA

the number of H-bond acceptor (integer)

HBD

the number of H-bond donor (integer)

RBN

the number of rotatable bond (integer)

Dipole_Moment

Dipole moment (float)

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