Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`IsomerGeneration`
ListIsomers |
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Details and Options
Examples
(2)
Basic Examples
(1)
List the isomers for a saturated hydrocarbon with two oxygen atoms:
In[1]:=
Shortres=
["C8H18O2"],15
 | ListIsomers |
Out[1]//Short=
{CC(C(C)C(C)(O)C)(O)C,CC(C(C)C(C)(O)O)(C)C,CC(C(O)C(C)(O)C)(C)C,CC(CCC(C)(O)C)(O)C,CC(CCC(C)(O)O)(C)C,CC(OOC(C)(C)C)(C)C,CC(COC(C)(C)C)(O)C,CC(COC(C)(O)C)(C)C,CC(OC(OC)(C)C)(C)C,CC(CC(OC)(C)C)(O)C,CC(OC(CC)(C)C)(O)C,CC(CC(CC)(C)C)(O)O,CC(CC(OC)(O)C)(C)C,CC(OC(CC)(O)C)(C)C,CC(CC(CC)(O)C)(O)C,CC(CC(CC)(O)O)(C)C,CC(CC(OO)(C)C)(C)C,CC(OC(CO)(C)C)(C)C,CC(CC(CO)(C)C)(O)C,CC(CC(CO)(O)C)(C)C,OCC(C(O)C)C(C)(C)C,CCC(C(O)O)C(C)(C)C,OCC(C(C)C)C(C)(O)C,CCC(C(O)C)C(C)(O)C,1178,OCCOCCCCCC,CCCOCCCCCO,CCCCOOCCCC,CCCCCOOCCC,OCCCCOCCCC,CCCCCOCCCO,CCCOCOCCCC,COCCCCCCOC,COCCOCCCCC,COCCCCOCCC,OOCCCCCCCC,COCCCCCCCO,COCOCCCCCC,COCCCOCCCC,CCCCCCCOOC,CCCCOCCOCC,CCOCCCCOCC,CCCCCCOOCC,OCCCCCCOCC,CCCCCCCOCO,CCCOCCCOCC,CCCCCOCOCC,COCCCCCOCC}
Create structure diagrams for five random isomers:
In[2]:=
SeedRandom[42];MoleculePlot/@RandomSample[res,5]
Out[2]=
{,,,,}
Options
(1)
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