"babel ... -o svg -xi" - Show Atom Indices in SVG
How to show atom indices in a molecule SVG picture? I want to see in what order each atom is listed in the SMILES string.
The SMILES string list each atom a molecule is a specific sequence. You can use the "-xi" option when generating the SVG file to show the index of each atom corresponding to the order of atoms in the SMILES string.
For example, the following command generate a SVG picture of the tyrosine molecule from a SMILES string:
fyicenter$ obabel "-:c1cc(ccc1CC(C(=O)O)N)O" -o svg -O tyrosine-i.svg -xi 1 molecule converted
Open the output file, tyrosine-i.svg, in a Web browser, you see tyrosine molecule structure displayed with SMILES index number on each atom.
2021-02-04, 556👍, 0💬
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