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Table 1 Features

From: Convolutional neural network based on SMILES representation of compounds for detecting chemical motif

Feature Description Size
Atom   21
 Atom type H, C, O, N, or others 5
 NumHs Total number of H atoms attached to it 1
 Degree Its degree of unsaturation 1
 Charge Its formal charge 1
 Valence Its total valence 1
 Ring Whether it is included in a ring 1
 Aromaticity Whether it is included in an aromatic structure 1
 Chirality R, S, or others 3
 Hybridization s, sp, sp2, sp3, sp3d, sp3d2, or others 7
SMILES original symbol   21
 ( Branch start 1
 ) Branch end 1
 [ Atom or atom group start 1
 ] Atom or atom group end 1
 . Ionic bond 1
 : Aromatic bond 1
 = Double bond 1
 # Triple bond 1
 \ cis 1
 / trans 1
 @ Chirality (above or below) 1
 + Cation (positive ion) 1
 - Anion (negative ion) 1
 Ion charge Numbers show ionic charge (2-7) 6
 Start Numbers show ring start 1
 End Numbers show ring end 1