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Table 1 The list of atom features

From: CurvAGN: Curvature-based Adaptive Graph Neural Networks for Predicting Protein-Ligand Binding Affinity

Atom type

C, N, O, S, P, I, Cl, B, F (onehot)

Atom hybridization

1, 2, 3 (integer)

Number of heavyatoms attached

(integer)

Number of heteroatoms attached

(integer)

SMARTS patterns

Hydrophobic, aromatic, acceptor, donor and ring (onehot)

Partial charge

(float)

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BMC Bioinformatics

ISSN: 1471-2105

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