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Table 1 Atom and bond features used in the present work

From: DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach

Indices Atom description
0–100 Atomic number (1 to 100)
101–107 Degree (1 to 5)
108–113 Formal charge (− 2 to + 2)
114–118 Chiral tag (0 to 4)
119–124 Number of hydrogens (0 to 4)
125–130 Hybridization (SP, SP2, SP3, SP3D, SP3D2)
131 Aromatic atom
132 Atomic mass * 0.01
Indices Bond description
133 Bond present
134–136 Bond type (single, double, triple)
137 Aromatic bond
138 Conjugated bond
139 Bond present in ring
140–146 Bond stereo code (RdKit)