XYZ to SMILES Converter
In short: Paste or upload an XYZ coordinate file, infer bonds, load the structure into an editable 2D canvas, and copy best-effort SMILES. It is free, works in your web browser and needs no download.
Paste or upload an XYZ coordinate file, infer likely bonds, load the result into an editable 2D canvas, and copy a best-effort SMILES string.
Quick answer: XYZ files do not store bond orders, so this tool builds an inferred MOL file first, lets the MolDraw editor clean the 2D layout, and then reads SMILES from the editable structure.
Input XYZ Coordinates
Ready. Paste XYZ coordinates and convert.
Input and output formats
| Input: XYZ coordinate file | Output: SMILES | |
|---|---|---|
| Full name | XYZ coordinate file | SMILES (Simplified Molecular Input Line Entry System) |
| What it holds | Element symbols and x, y, z coordinates only. Bonds are not stored and must be worked out. | Atoms, bonds, rings, charges and stereo as one line of text. No coordinates. |
| File or form | .xyz | .smi or plain text |
XYZ to SMILES Notes
XYZ files normally store atom symbols and 3D coordinates only. They usually do not include bond orders, formal charges, aromaticity, or stereochemistry.
Use this as a best-effort converter. Review the inferred bonds in the 2D editor before using the SMILES in databases, modeling tools, publications, or assignments.
- Carbon-bound hydrogens are hidden before SMILES generation so the editor can use normal implicit hydrogens.
- Bond orders are inferred as single bonds; fix double bonds, aromatic rings, charges, and stereochemistry manually when needed.
- For a visual editable structure first, use the XYZ / Gaussian to 2D Structure converter.
Last updated: