Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`ChemistryFunctions`
MoleculeSubstructureMatches |
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Details and Options
Examples
(1)
Basic Examples
(1)
In[1]:=
m1=Molecule["(1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol"]
Out[1]=
Molecule
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Find a single matching of the phenyl substructure in this molecule:
In[2]:=
| MoleculeSubstructureMatches |
Out[2]=
{Atoms{3,4,5,6,21,22},Bonds{{3,4},{4,5},{5,6},{6,21},{21,22},{22,3}}}
Find all matchings:
In[3]:=
| MoleculeSubstructureMatches |
Out[3]=
{Atoms{3,4,5,6,21,22},Bonds{{3,4},{4,5},{5,6},{6,21},{21,22},{22,3}},Atoms{13,14,15,16,17,18},Bonds{{13,14},{14,15},{15,16},{16,17},{17,18},{18,13}}}
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""