Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`IsomerGeneration`
Isomers  |
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Details and Options
Examples
(5)
Basic Examples
(1)
Generate all the isomers for a given formula:
In[1]:=
iso=
["C4H6Br2O"]
 | GenerateIsomers |
Out[1]=
Isomers
 | C 4 H 6 Br 2 |
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Find the file on disk where the results are stored:
In[2]:=
FindFile[iso]
Out[2]=
/Users/jasonb/Documents/Wolfram/IsomerGeneration/C4H6Br2O_6120f8dafb4126eb/C4H6Br2O.smi
Read the first isomer from the results as a "SMILES" string:
In[3]:=
Read[iso]
Out[3]=
BrC=CC(C)(Br)O
Read the next 5 isomers as Molecule objects:
In[4]:=
ReadList[iso,Molecule,5]
Out[4]=
Molecule
,Molecule
,Molecule
,Molecule
,Molecule
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Generate an image of a sample of the isomers:
In[5]:=
SeedRandom[42];WordCloud[MoleculePlot/@RandomSample[ReadList[iso],10]]
Out[5]=
Delete the isomers from disk:
In[6]:=
DeleteFile[iso]
Scope
(4)
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""