Chemical File Format Converter
Convert between SMILES, InChI, InChIKey, MOL, SDF, PDB, XYZ, CML, MOL2 and more than 190 other chemical formats. Paste your data or upload a file.
Supported conversions
Any format OpenBabel can read can be converted to any format it can write. Popular pairs:
- SMILES → InChI and InChI → SMILES
- SDF → SMILES, MOL → SMILES
- SMILES → SDF with generated 3D coordinates
- PDB → SDF for protein ligands
- SMILES → PNG / SVG for structure images
Options explained
- 3D coordinates — runs a force-field conformer search instead of a flat 2D layout.
- Canonicalize — outputs the canonical SMILES form, useful for deduplication.
- Add / remove hydrogens — controls explicit hydrogen atoms in the output.
- Deduplicate — removes duplicate structures when converting a list.