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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