Find Ketones That Are Also Diaryl Ethers

Create a list of molecules using the

ketones

entity class:

In[1]:=

Shortketones=Molecule/@

ketones

CHEMICALS

["SMILES"]

Out[1]//Short=

Now use a SMARTS pattern to select only those ketones that are also diaryl ethers:

In[2]:=

etherPattern=MoleculePattern["[c][OX2][c]"];Select[ketones,MoleculeContainsQ[etherPattern]]

Out[2]=

Molecule

Formula:

C

17

H

18

O

2

Atoms:

37

Bonds:

38

,Molecule

Formula:

C

32

H

24

N

2

O

4

Atoms:

62

Bonds:

66



Generate 2D diagrams and highlight the diaryl ether functional group:

In[3]:=

Table[MoleculePlot[m,etherPattern],{m,%}]

Out[3]=



,



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