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Substructure Search with Wildcard Bond "~"
How to use Wildcard Bond in a substructure search using "babel" commands?
✍: FYIcenter.com
You can use "~" in a SMARTS string as a wildcard bond to represent "ANY" bond in a substructure search using "babel" commands.
Here are some examples of substructure matching with a wildcard bond "~" in the molecule pattern:
fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O-C c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O=C c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O#C 0 molecules converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C~c c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C~c~c c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C~c~c~c c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C~c~c~c~c c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o smiles -s O~C~C~C~c~c~c~c~O c1cc(ccc1CC(C(=O)O)N)O 1 molecule converted
You can validate the above matching result by looking at the tyrosine molecule structure below:
⇐ Substructure Search with Wildcard Atom "*"
2020-06-08, 1141🔥, 0💬
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