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IsomerGeneration

Guides

  • Isomer Generation

Tech Notes

  • Getting Started Generating Isomers

Symbols

  • CountIsomers
  • GenerateIsomers
  • IsomerList
  • Isomers
  • $IsomerOutputDirectory
WolframChemistry`IsomerGeneration`
$IsomerOutputDirectory
​
$IsomerOutputDirectory
is the directory used for storing generated isomer lists.
​
Details and Options

Examples  
(1)
Basic Examples  
(1)
Generate isomers for an unsaturated small hydrocarbon:
In[1]:=
GenerateIsomers
["C6H8"]
Out[1]=
Isomers
C
6
H
8
Status: Finished
Isomers: 148

The smiles files can be found within
$IsomerOutputDirectory
:
In[2]:=
FileNameTake/@FileNames"*.smi",
$IsomerOutputDirectory
,2
Out[2]=
{C10H16OF2.smi,C10H16OF2.smi,C10H16OF2.smi,C15H28.smi,C6H8.smi}
SeeAlso
GenerateIsomers
 
▪
Isomers
""

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